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

• ChemBase ID: 283484
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(cn(n1)CC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1cc(c(n1)[N+](=O)[O-])C
• InChI: InChI=1S/C6H7N3O4/c1-4-2-8(3-5(10)11)7-6(4)9(12)13/h2H,3H2,1H3,(H,10,11)
• InChIKey: QQUGXQWZUAHSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215411
• PubChem SID: 180669015
• PubChem CID: 45602176

CALCULATED PROPERTIES

• Acid pKa: 2.7539246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7537043
• LogD (pH = 7.4): -2.5705307
• Log P: 0.9269523
• Molar Refractivity: 53.7254 cm^3
• Polarizability: 15.267515 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0080

Product Information

• Purity: 95%