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

• ChemBase ID: 123654
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(c(n(nc1)c1ccc(cc1)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9BrN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
• InChIKey: XHUOEOFQYJPQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 187998-44-3
• MDL Number: MFCD04122758
• PubChem SID: 162218007
• PubChem CID: 2769586

CALCULATED PROPERTIES

• Acid pKa: 3.2526655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44331565
• LogD (pH = 7.4): -0.75356174
• Log P: 2.684961
• Molar Refractivity: 64.4484 cm^3
• Polarizability: 24.340628 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.198

Product Information

• Purity: 95%