1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H7Cl2F3N2O2 — CID 163322133

IUPAC1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(Cl)c(Cl)cc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c1-5-2-7(13)8(14)3-9(5)19-10(12(15,16)17)6(4-18-19)11(20)21/h2-4H,1H3,(H,20,21)
InChIKeyWTBZVBPKXQSZFK-UHFFFAOYSA-N
MW339.10 g/mol
LogP4.20
Rot. Bonds2

About 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163322133) has the molecular formula C12H7Cl2F3N2O2 and a molecular weight of 339.10 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID163322133
Molecular FormulaC12H7Cl2F3N2O2
Molecular Weight339.10 g/mol
Exact Mass337.98
IUPAC Name1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(Cl)c(Cl)cc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c1-5-2-7(13)8(14)3-9(5)19-10(12(15,16)17)6(4-18-19)11(20)21/h2-4H,1H3,(H,20,21)
InChIKeyWTBZVBPKXQSZFK-UHFFFAOYSA-N
XLogP4.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4,5-dichloro-2-methylphenyl)-5-(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

1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285567
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 42624074
1-(5-chloro-6-methoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176658898
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711
1-(5-fluoro-6-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285397
1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163255890
1-[6-(2,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68872265
1-furo[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-(2-methylfuro[3,2-b]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 160517293
1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 134610277
1-(3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175112533

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163322133) is 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(Cl)c(Cl)cc1-n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WTBZVBPKXQSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2/c1-5-2-7(13)8(14)3-9(5)19-10(12(15,16)17)6(4-18-19)11(20)21/h2-4H,1H3,(H,20,21).
What are the key properties of 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 339.10 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163322133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).