1-[(3-bromophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 278874
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: c1(c(n(nc1C)Cc1cc(Br)ccc1)C)C(=O)O
• Canonical SMILES: Brc1cccc(c1)Cn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C13H13BrN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-4-3-5-11(14)6-10/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: TZIXOYLRTZIKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-[(3-bromophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09965747
• PubChem SID: 164334784
• PubChem CID: 43565536

CALCULATED PROPERTIES

• Acid pKa: 1.9726913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44457805
• LogD (pH = 7.4): -0.588284
• Log P: 2.3591218
• Molar Refractivity: 84.1942 cm^3
• Polarizability: 27.204071 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.02

Product Information

• Purity: 95%