3-methoxy-4-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 278193
• Molecular Formular: C5H5N3O5
• Molecular Mass: 187.1103
• Monoisotopic Mass: 187.02292028
• SMILES: c1(c([nH]nc1OC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: COc1n[nH]c(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C5H5N3O5/c1-13-4-3(8(11)12)2(5(9)10)6-7-4/h1H3,(H,6,7)(H,9,10)
• InChIKey: HJFXXMSEEKEXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-methoxy-4-nitro-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-methoxy-4-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 161235-54-7
• MDL Number: MFCD18809607; MFCD02055705
• PubChem SID: 164334103
• PubChem CID: 2759604

CALCULATED PROPERTIES

• Acid pKa: 3.684141
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6500119
• LogD (pH = 7.4): -3.1055582
• Log P: 0.2317843
• Molar Refractivity: 39.9763 cm^3
• Polarizability: 14.30934 Å^3
• Polar Surface Area: 118.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%