2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 122174
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1([N+](=O)[O-])cn(nc1)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1ncc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O4/c1-5(7(11)12)3-9-4-6(2-8-9)10(13)14/h2,4-5H,3H2,1H3,(H,11,12)
• InChIKey: VHWODBSEJMYSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(4-nitropyrazol-1-yl)propanoic acid
• Synonyms: 2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04967200
• PubChem SID: 162216527
• PubChem CID: 16394830

CALCULATED PROPERTIES

• Acid pKa: 3.020626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8454064
• LogD (pH = 7.4): -2.8731189
• Log P: 0.5990724
• Molar Refractivity: 57.6446 cm^3
• Polarizability: 17.125822 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%