(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid

C15H13F3N2O2 — CID 82527668

IUPAC(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1cccc(-n2ncc(/C=C/C(=O)O)c2C(F)(F)F)c1C
InChIInChI=1S/C15H13F3N2O2/c1-9-4-3-5-12(10(9)2)20-14(15(16,17)18)11(8-19-20)6-7-13(21)22/h3-8H,1-2H3,(H,21,22)/b7-6+
InChIKeyOLSWWONHPKGMLC-VOTSOKGWSA-N
MW310.28 g/mol
LogP3.61
Rot. Bonds3

About (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 82527668) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID82527668
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1cccc(-n2ncc(/C=C/C(=O)O)c2C(F)(F)F)c1C
InChIInChI=1S/C15H13F3N2O2/c1-9-4-3-5-12(10(9)2)20-14(15(16,17)18)11(8-19-20)6-7-13(21)22/h3-8H,1-2H3,(H,21,22)/b7-6+
InChIKeyOLSWWONHPKGMLC-VOTSOKGWSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 82527684
(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528130
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
2-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetonitrile
CID 82527675
(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
CID 82419951
1-(2,3-dimethylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82300551
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 135169863

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid (CID 82527668) is (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid is Cc1cccc(-n2ncc(/C=C/C(=O)O)c2C(F)(F)F)c1C.
What is the InChIKey of (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OLSWWONHPKGMLC-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-9-4-3-5-12(10(9)2)20-14(15(16,17)18)11(8-19-20)6-7-13(21)22/h3-8H,1-2H3,(H,21,22)/b7-6+.
What are the key properties of (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 310.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).