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

• ChemBase ID: 278222
• Molecular Formular: C7H9N3O5
• Molecular Mass: 215.16346
• Monoisotopic Mass: 215.0542204
• SMILES: c1(c(nn(c1)CCC(=O)O)OC)[N+](=O)[O-]
• Canonical SMILES: COc1nn(cc1[N+](=O)[O-])CCC(=O)O
• InChI: InChI=1S/C7H9N3O5/c1-15-7-5(10(13)14)4-9(8-7)3-2-6(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: NVRUFVJPKKJABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419653
• PubChem SID: 164334132
• PubChem CID: 17024651

CALCULATED PROPERTIES

• Acid pKa: 2.856608
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0985756
• LogD (pH = 7.4): -2.9964771
• Log P: 0.49287236
• Molar Refractivity: 59.8468 cm^3
• Polarizability: 17.893135 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%