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

• ChemBase ID: 278212
• Molecular Formular: C6H7N3O5
• Molecular Mass: 201.13688
• Monoisotopic Mass: 201.03857034
• SMILES: c1(c(nn(c1)CC(=O)O)OC)[N+](=O)[O-]
• Canonical SMILES: COc1nn(cc1[N+](=O)[O-])CC(=O)O
• InChI: InChI=1S/C6H7N3O5/c1-14-6-4(9(12)13)2-8(7-6)3-5(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: IONANUGPWMAFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074438
• PubChem SID: 164334122
• PubChem CID: 1229852

CALCULATED PROPERTIES

• Acid pKa: 2.3940256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7117925
• LogD (pH = 7.4): -3.259366
• Log P: 0.25585964
• Molar Refractivity: 55.1474 cm^3
• Polarizability: 16.101912 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%