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

• ChemBase ID: 14689
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-9-6-10(2)16(15-9)8-12-7-11(14(17)18)4-5-13(12)19-3/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: WSSQRQOVLIJMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-ylmethyl)-4-methoxy-benzoic acid

Database IDs

• CAS Number: 887408-93-7
• MDL Number: MFCD05237765
• PubChem SID: 160977996
• PubChem CID: 1084931

CALCULATED PROPERTIES

• Acid pKa: 4.3688507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7560573
• LogD (pH = 7.4): -0.985387
• Log P: 1.7092254
• Molar Refractivity: 83.0346 cm^3
• Polarizability: 26.876358 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false