4-(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 283577
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: c1(c(cn(n1)CCCC(=O)O)Br)C1CC1
• Canonical SMILES: OC(=O)CCCn1cc(c(n1)C1CC1)Br
• InChI: InChI=1S/C10H13BrN2O2/c11-8-6-13(5-1-2-9(14)15)12-10(8)7-3-4-7/h6-7H,1-5H2,(H,14,15)
• InChIKey: QMLQCCYOMNZSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-bromo-3-cyclopropylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06805424
• PubChem SID: 180669108
• PubChem CID: 19620073

CALCULATED PROPERTIES

• Acid pKa: 3.357854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07930128
• LogD (pH = 7.4): -1.3370775
• Log P: 1.8629442
• Molar Refractivity: 70.1139 cm^3
• Polarizability: 22.7112 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%