5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C13H10ClF3N2O2 — CID 43381634

IUPAC5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(C(F)(F)F)c(C(=O)O)c2Cl)c(C)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-6-3-4-8(7(2)5-6)19-11(14)9(12(20)21)10(18-19)13(15,16)17/h3-5H,1-2H3,(H,20,21)
InChIKeyGVDYTZWJVAQRNB-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.86
Rot. Bonds2

About 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 43381634) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID43381634
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(C(F)(F)F)c(C(=O)O)c2Cl)c(C)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-6-3-4-8(7(2)5-6)19-11(14)9(12(20)21)10(18-19)13(15,16)17/h3-5H,1-2H3,(H,20,21)
InChIKeyGVDYTZWJVAQRNB-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic 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

3-tert-butyl-5-chloro-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43328233
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43542604
5-chloro-1-pyrimidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 79823184
1-(4-bromo-2-methylphenyl)-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
CID 104509024
5-chloro-1-pyridazin-3-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 103294248
5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
CID 66015918
5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 82880954
5-chloro-1-pyrazin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 81043507
5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63272194
1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82479734
5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-3-methylpyrazole-4-carboxylate
CID 7144432

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 43381634) is 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(-n2nc(C(F)(F)F)c(C(=O)O)c2Cl)c(C)c1.
What is the InChIKey of 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is GVDYTZWJVAQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-6-3-4-8(7(2)5-6)19-11(14)9(12(20)21)10(18-19)13(15,16)17/h3-5H,1-2H3,(H,20,21).
What are the key properties of 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 318.68 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43381634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).