2-(5-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 278218
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(n(nc1)CC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1ncc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-7-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: SXPATAJWIBDNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (5-methyl-4-nitropyrazol-1-yl)acetic acid
• Synonyms: 2-(5-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD04967124
• PubChem SID: 164334128
• PubChem CID: 7017041

CALCULATED PROPERTIES

• Acid pKa: 2.6321294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7705956
• LogD (pH = 7.4): -3.4868782
• Log P: 0.018634694
• Molar Refractivity: 53.5204 cm^3
• Polarizability: 15.258413 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%