3-(3-bromophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 35526
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(c(n[nH]c1)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: HXZRKWVFIZVNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3-bromophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(3-Bromophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07367330
• PubChem SID: 160998833
• PubChem CID: 12189272

CALCULATED PROPERTIES

• Acid pKa: 3.3827374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61939025
• LogD (pH = 7.4): -0.67373854
• Log P: 2.736841
• Molar Refractivity: 59.3886 cm^3
• Polarizability: 23.224567 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false