5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C12H8ClF3N2O2 — CID 175213535

IUPAC5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(13)8(11(19)20)9(17-18)6-2-4-7(5-3-6)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyPKRHWQTUQLGCFC-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.46
Rot. Bonds2

About 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 175213535) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID175213535
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(13)8(11(19)20)9(17-18)6-2-4-7(5-3-6)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyPKRHWQTUQLGCFC-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 175213535) is 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is Cn1nc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is PKRHWQTUQLGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-18-10(13)8(11(19)20)9(17-18)6-2-4-7(5-3-6)12(14,15)16/h2-5H,1H3,(H,19,20).
What are the key properties of 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 304.66 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 175213535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).