4-bromo-3-cyclopropyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 264246
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(c(c(n[nH]1)C1CC1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1Br)C1CC1
• InChI: InChI=1S/C7H7BrN2O2/c8-4-5(3-1-2-3)9-10-6(4)7(11)12/h3H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: AIIBDINTMMYKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-cyclopropyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-cyclopropyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-cyclopropyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13196290
• PubChem SID: 164320156
• PubChem CID: 45792525

CALCULATED PROPERTIES

• Acid pKa: 3.398763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5608099
• LogD (pH = 7.4): -1.8693888
• Log P: 1.5349329
• Molar Refractivity: 46.4926 cm^3
• Polarizability: 17.321434 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%