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

• ChemBase ID: 33716
• Molecular Formular: C14H15BrN2O3
• Molecular Mass: 339.1845
• Monoisotopic Mass: 338.02660435
• SMILES: n1(nc(c(c1C)Br)C)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)Br)C)C(=O)O
• InChI: InChI=1S/C14H15BrN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: JLOIIMFEVKWLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700545
• PubChem SID: 160997023
• PubChem CID: 23005575

CALCULATED PROPERTIES

• Acid pKa: 4.3395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5268677
• LogD (pH = 7.4): -0.21662991
• Log P: 2.5361109
• Molar Refractivity: 90.6574 cm^3
• Polarizability: 29.765732 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