4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)benzoic acid

• ChemBase ID: 246207
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c2cc(C(=O)O)ccc2OC)ccn1C
• Canonical SMILES: COc1ccc(cc1c1ccn(n1)C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-14-6-5-10(13-14)9-7-8(12(15)16)3-4-11(9)17-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: NNGDBMBGLMHIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(1-methylpyrazol-3-yl)benzoic acid
• Synonyms: 4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD23144247
• PubChem SID: 164302117
• PubChem CID: 71757915

CALCULATED PROPERTIES

• Log P: 1.9340932
• Molar Refractivity: 73.445 cm^3
• Polarizability: 24.690199 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.2560124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6671993
• LogD (pH = 7.4): -1.06124

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%