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

• ChemBase ID: 122173
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1([N+](=O)[O-])c(nn(c1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCn1nc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O4/c1-5-6(10(13)14)4-9(8-5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: VLLXANRZXYDRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419614
• PubChem SID: 162216526
• PubChem CID: 7018412

CALCULATED PROPERTIES

• Acid pKa: 3.0757666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2153795
• LogD (pH = 7.4): -3.2788646
• Log P: 0.09034778
• Molar Refractivity: 57.6616 cm^3
• Polarizability: 17.05452 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%