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

• ChemBase ID: 14852
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: c1([N+](=O)[O-])nn(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C5H5N3O4/c9-5(10)3-7-2-1-4(6-7)8(11)12/h1-2H,3H2,(H,9,10)
• InChIKey: CHUMLUJOYBGBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887408-81-3
• MDL Number: MFCD01622829
• PubChem SID: 160978159
• PubChem CID: 3156565

CALCULATED PROPERTIES

• Acid pKa: 2.5074522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3027153
• LogD (pH = 7.4): -3.0867922
• Log P: 0.41353092
• Molar Refractivity: 47.68 cm^3
• Polarizability: 13.544699 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%