2-[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

• ChemBase ID: 283626
• Molecular Formular: C8H10F3N3O2
• Molecular Mass: 237.1791096
• Monoisotopic Mass: 237.07251124
• SMILES: n1(nc(c(c1)N)C(F)(F)F)C(C(=O)O)CC
• Canonical SMILES: CCC(n1cc(c(n1)C(F)(F)F)N)C(=O)O
• InChI: InChI=1S/C8H10F3N3O2/c1-2-5(7(15)16)14-3-4(12)6(13-14)8(9,10)11/h3,5H,2,12H2,1H3,(H,15,16)
• InChIKey: ITISNELBHGXFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
• IUPAC Traditional name: 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
• Synonyms: 2-[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

Database IDs

• MDL Number: MFCD10001646
• PubChem SID: 180669157
• PubChem CID: 25248771

CALCULATED PROPERTIES

• Acid pKa: 3.4784625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60728157
• LogD (pH = 7.4): -1.9765753
• Log P: 1.4051486
• Molar Refractivity: 60.366 cm^3
• Polarizability: 17.697569 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%