3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 278240
• Molecular Formular: C10H10BrF3N2O2
• Molecular Mass: 327.0978096
• Monoisotopic Mass: 325.98777423
• SMILES: c1(c(c(n(n1)CCC(=O)O)C1CC1)Br)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(c(c1C1CC1)Br)C(F)(F)F
• InChI: InChI=1S/C10H10BrF3N2O2/c11-7-8(5-1-2-5)16(4-3-6(17)18)15-9(7)10(12,13)14/h5H,1-4H2,(H,17,18)
• InChIKey: RKTGRNWEAJNKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD03419753
• PubChem SID: 164334150
• PubChem CID: 7018517

CALCULATED PROPERTIES

• Acid pKa: 3.3132975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60152704
• LogD (pH = 7.4): -0.6513955
• Log P: 2.771884
• Molar Refractivity: 71.313 cm^3
• Polarizability: 22.514282 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%