2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 16419
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: n1(nc(cc1C)[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c1-4-2-5(9(12)13)7-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: LBYOSHLKRWXEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (5-methyl-3-nitropyrazol-1-yl)acetic acid
• Synonyms: 2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid; (5-Methyl-3-nitro-pyrazol-1-yl)-acetic acid; (5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 344912-39-6
• MDL Number: MFCD00297226
• PubChem SID: 160979726
• PubChem CID: 1230023

CALCULATED PROPERTIES

• Acid pKa: 2.72501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9220693
• LogD (pH = 7.4): -2.8702888
• Log P: 0.61309224
• Molar Refractivity: 52.8297 cm^3
• Polarizability: 15.265509 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%