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

• ChemBase ID: 25262
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: LXNGKWBJIIXNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid; 4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid

Database IDs

• CAS Number: 81282-82-8
• MDL Number: MFCD03011525
• PubChem SID: 160988569
• PubChem CID: 693206

CALCULATED PROPERTIES

• Acid pKa: 4.613561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0982133
• LogD (pH = 7.4): -0.67652065
• Log P: 1.9107313
• Molar Refractivity: 61.4171 cm^3
• Polarizability: 23.252348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Partition Coefficient: 1.769
• Hydrophobicity(logP): 2.849

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 92%; 95%