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

• ChemBase ID: 33672
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(ncc(c1)C)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-9-6-14-15(7-9)8-11-5-10(13(16)17)3-4-12(11)18-2/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: DEHJXUCBZZGBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08277095
• PubChem SID: 160996979
• PubChem CID: 8027325

CALCULATED PROPERTIES

• Acid pKa: 4.3306746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94133157
• LogD (pH = 7.4): -0.80279297
• Log P: 2.138912
• Molar Refractivity: 78.3346 cm^3
• Polarizability: 25.121288 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