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

• ChemBase ID: 15165
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: YZVUPMIJNADPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 312531-88-7
• MDL Number: MFCD01422142
• PubChem SID: 160978472
• PubChem CID: 612274

CALCULATED PROPERTIES

• Acid pKa: 3.986986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47749487
• LogD (pH = 7.4): -1.1457536
• Log P: 1.7068517
• Molar Refractivity: 61.4171 cm^3
• Polarizability: 23.25213 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false