2-(cyclopropylamino)-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 277983
• Molecular Formular: C10H12F3N3O2
• Molecular Mass: 263.2163896
• Monoisotopic Mass: 263.0881613
• SMILES: c1(nn(CC(C(=O)O)NC2CC2)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C(Cn1ccc(n1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C10H12F3N3O2/c11-10(12,13)8-3-4-16(15-8)5-7(9(17)18)14-6-1-2-6/h3-4,6-7,14H,1-2,5H2,(H,17,18)
• InChIKey: CHAMDBWLJCIPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15457084
• PubChem SID: 164333893
• PubChem CID: 53618429

CALCULATED PROPERTIES

• Acid pKa: 1.312376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0154204
• LogD (pH = 7.4): -1.0191095
• Log P: -1.015439
• Molar Refractivity: 66.3286 cm^3
• Polarizability: 20.910063 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.116

Product Information

• Purity: 95%