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

• ChemBase ID: 278213
• Molecular Formular: C7H9N3O5
• Molecular Mass: 215.16346
• Monoisotopic Mass: 215.0542204
• SMILES: c1(cn(nc1OC)C(C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: COc1nn(cc1[N+](=O)[O-])C(C(=O)O)C
• InChI: InChI=1S/C7H9N3O5/c1-4(7(11)12)9-3-5(10(13)14)6(8-9)15-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: JKGIOJTWKOZSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074364
• PubChem SID: 164334123
• PubChem CID: 4181134

CALCULATED PROPERTIES

• Acid pKa: 2.5244012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.044677
• LogD (pH = 7.4): -2.6857176
• Log P: 0.8246239
• Molar Refractivity: 59.6413 cm^3
• Polarizability: 17.892555 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0040

Product Information

• Purity: 95%