1-(4-bromophenyl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257069
• Molecular Formular: C11H7BrF2N2O2
• Molecular Mass: 317.0862864
• Monoisotopic Mass: 315.96589591
• SMILES: c1(c(cnn1c1ccc(cc1)Br)C(=O)O)C(F)F
• Canonical SMILES: Brc1ccc(cc1)n1ncc(c1C(F)F)C(=O)O
• InChI: InChI=1S/C11H7BrF2N2O2/c12-6-1-3-7(4-2-6)16-9(10(13)14)8(5-15-16)11(17)18/h1-5,10H,(H,17,18)
• InChIKey: YQUBAYCPIYXGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-5-(difluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-bromophenyl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11099572
• PubChem SID: 164312979
• PubChem CID: 39869815

CALCULATED PROPERTIES

• Acid pKa: 3.329445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63823575
• LogD (pH = 7.4): -0.62552756
• Log P: 2.794489
• Molar Refractivity: 64.2602 cm^3
• Polarizability: 24.158232 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%