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

• ChemBase ID: 33724
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(nc(c(c1C)C)C)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)C)C)C(=O)O
• InChI: InChI=1S/C15H18N2O3/c1-9-10(2)16-17(11(9)3)8-13-7-12(15(18)19)5-6-14(13)20-4/h5-7H,8H2,1-4H3,(H,18,19)
• InChIKey: MFGNITQFGBSRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(trimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(trimethylpyrazol-1-yl)methyl]benzoic acid
• Synonyms: 4-Methoxy-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)-methyl]benzoic acid

Database IDs

• MDL Number: MFCD12026914
• PubChem SID: 160997031
• PubChem CID: 25219338

CALCULATED PROPERTIES

• Acid pKa: 4.364664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2697822
• LogD (pH = 7.4): -0.4719635
• Log P: 2.2307131
• Molar Refractivity: 88.0758 cm^3
• Polarizability: 28.635988 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