1-PHENYL-3 OR 5-PROPYLPYRAZOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 1-PHENYL-3 OR 5-PROPYLPYRAZOLE |
| CAS number: | 65504-93-0 |
| COE number: | 14029 |
| JECFA number: | 1568 |
| FEMA number: | 3727 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2005 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 934-JECFA 65/64 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | COMPENDIUM ADDENDUM 13/FNP 52 Add. 13/64 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57320331 |
| IUPAC Name | 1-phenyl-3-propylpyrazole |
| InChI | InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3 |
| InChI Key | ZHVUSSKUCZSPFQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC1=NN(C=C1)C2=CC=CC=C2 |
| Molecular Formula | C12H14N2 |
| Wikipedia | 1-phenyl-3-propyl-pyrazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 164.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z A A A A A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A A A B w A A A H A A I A A A A C A j B F g Q + w J I I A A C i A T R n R A C S B C A x g g A Y m C A 4 Z J g I I O L A 0 d G E p A h g i A D I y A c Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.8 |
| Monoisotopic Mass | 186.116 |
| Exact Mass | 186.116 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9850 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6598 |
| P-glycoprotein Substrate | Non-substrate | 0.8118 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8155 |
| Non-inhibitor | 0.6955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7080 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4498 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7557 |
| CYP450 2D6 Substrate | Non-substrate | 0.8366 |
| CYP450 3A4 Substrate | Non-substrate | 0.6060 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8735 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5637 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8897 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5616 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9190 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7394 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8842 |
| Non-inhibitor | 0.8895 | |
| AMES Toxicity | AMES toxic | 0.5138 |
| Carcinogens | Non-carcinogens | 0.7463 |
| Fish Toxicity | High FHMT | 0.9906 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9368 |
| Honey Bee Toxicity | Low HBT | 0.8556 |
| Biodegradation | Not ready biodegradable | 0.9804 |
| Acute Oral Toxicity | III | 0.6271 |
| Carcinogenicity (Three-class) | Non-required | 0.4155 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3149 | LogS |
| Caco-2 Permeability | 1.3196 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6275 | LD50, mol/kg |
| Fish Toxicity | 0.8129 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7373 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
From ClassyFire