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

• ChemBase ID: 28547
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: n1(ncc(c1)Br)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)Br)C(=O)O
• InChI: InChI=1S/C12H11BrN2O3/c1-18-11-3-2-8(12(16)17)4-9(11)6-15-7-10(13)5-14-15/h2-5,7H,6H2,1H3,(H,16,17)
• InChIKey: GEJSZHKSJGWWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06653191
• PubChem SID: 160991854
• PubChem CID: 4715120

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.3292785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.196733
• LogD (pH = 7.4): -0.5474784
• Log P: 2.3942432
• Molar Refractivity: 80.9162 cm^3
• Polarizability: 26.286837 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false