2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 278238
• Molecular Formular: C10H10BrF3N2O2
• Molecular Mass: 327.0978096
• Monoisotopic Mass: 325.98777423
• SMILES: n1(c(c(c(n1)C(F)(F)F)Br)C1CC1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C1CC1)Br)C(F)(F)F)C
• InChI: InChI=1S/C10H10BrF3N2O2/c1-4(9(17)18)16-7(5-2-3-5)6(11)8(15-16)10(12,13)14/h4-5H,2-3H2,1H3,(H,17,18)
• InChIKey: NJGIZAQGXBXLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• Synonyms: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD03419747
• PubChem SID: 164334148
• PubChem CID: 19616931

CALCULATED PROPERTIES

• Acid pKa: 2.9595332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6040872
• LogD (pH = 7.4): -0.37559554
• Log P: 3.1036355
• Molar Refractivity: 71.1075 cm^3
• Polarizability: 22.513784 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%