1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

C13H13ClN2O2 — CID 2451344

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQSWSBGHWRLNFEZ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.90
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 2451344) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID2451344
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQSWSBGHWRLNFEZ-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-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-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 4297201
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 2451344) is 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is QSWSBGHWRLNFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2451344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).