2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33843
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: c1(c(nn(c1C)CC#N)C)[N+](=O)[O-]
• Canonical SMILES: N#CCn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C7H8N4O2/c1-5-7(11(12)13)6(2)10(9-5)4-3-8/h4H2,1-2H3
• InChIKey: XTDIZQSHMYATLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetonitrile
• Synonyms: (3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12026949
• PubChem SID: 160997150
• PubChem CID: 25219375

CALCULATED PROPERTIES

• Acid pKa: 11.43728
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20789672
• LogD (pH = 7.4): 0.20791325
• Log P: 0.20795374
• Molar Refractivity: 57.0912 cm^3
• Polarizability: 16.19795 Å^3
• Polar Surface Area: 87.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false