4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid

C13H14N2O2 — CID 892459

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid
SMILESCc1n[nH]c(C)c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14N2O2/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYFHGSOJNDAEOAF-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.32
Rot. Bonds3

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid

4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid (PubChem CID 892459) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid
PubChem CID892459
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid
SMILESCc1n[nH]c(C)c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14N2O2/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYFHGSOJNDAEOAF-UHFFFAOYSA-N
XLogP2.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3,5-dimethyl-1H-pyrazol-4-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

Related Compounds

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 940540
5-(2,4-Dimethylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4274816
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 4598704
5-(3-Chloro-benzyl)-1H-pyrazole-3-carboxylic acid
CID 11776293
3-(1H-pyrazol-3-yl)benzoic acid
CID 2795542
5-(naphthalen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 776418
5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid (CID 892459) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid is Cc1n[nH]c(C)c1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid?
The InChIKey is YFHGSOJNDAEOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid is sourced from PubChem (CID 892459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).