2-[(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)amino]butanoic acid

• ChemBase ID: 275506
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: c1(c(c(nn1C)C)[N+](=O)[O-])NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Nc1n(C)nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C9H14N4O4/c1-4-6(9(14)15)10-8-7(13(16)17)5(2)11-12(8)3/h6,10H,4H2,1-3H3,(H,14,15)
• InChIKey: GNWQCEXIZYRDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)amino]butanoic acid
• IUPAC Traditional name: 2-[(2,5-dimethyl-4-nitropyrazol-3-yl)amino]butanoic acid
• Synonyms: 2-[(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD12433492
• PubChem SID: 164331416
• PubChem CID: 43553995

CALCULATED PROPERTIES

• Acid pKa: 3.2880838
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0362788
• LogD (pH = 7.4): -2.1939147
• Log P: 0.89549506
• Molar Refractivity: 71.4272 cm^3
• Polarizability: 21.766178 Å^3
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%