4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

C13H13ClN2O2 — CID 917484

IUPAC4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyXVELFNFMFLZCEM-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.90
Rot. Bonds3

About 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 917484) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
PubChem CID917484
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyXVELFNFMFLZCEM-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 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic 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 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (CID 917484) is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is Cc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is XVELFNFMFLZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic 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 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 917484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).