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

• ChemBase ID: 283755
• Molecular Formular: C8H8F3N3O4
• Molecular Mass: 267.1620296
• Monoisotopic Mass: 267.04669041
• SMILES: c1(c(nn(c1)C(C(=O)O)CC)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCC(n1nc(c(c1)[N+](=O)[O-])C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H8F3N3O4/c1-2-4(7(15)16)13-3-5(14(17)18)6(12-13)8(9,10)11/h3-4H,2H2,1H3,(H,15,16)
• InChIKey: JIHPLKCSWVVOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970066
• PubChem SID: 180669286
• PubChem CID: 19620740

CALCULATED PROPERTIES

• Acid pKa: 2.9021816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37679017
• LogD (pH = 7.4): -1.3110561
• Log P: 2.174059
• Molar Refractivity: 62.9903 cm^3
• Polarizability: 18.717064 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%