4-nitro-1-(oxiran-2-ylmethyl)-1H-pyrazole

• ChemBase ID: 257757
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1([N+](=O)[O-])cn(nc1)CC1OC1
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CC1CO1
• InChI: InChI=1S/C6H7N3O3/c10-9(11)5-1-7-8(2-5)3-6-4-12-6/h1-2,6H,3-4H2
• InChIKey: VIZVMNQUUUAGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-(oxiran-2-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-nitro-1-(oxiran-2-ylmethyl)pyrazole
• Synonyms: 4-nitro-1-(oxiran-2-ylmethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD11128254
• PubChem SID: 164313667
• PubChem CID: 43185732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18235543
• LogD (pH = 7.4): 0.18235667
• Log P: 0.18235669
• Molar Refractivity: 51.0308 cm^3
• Polarizability: 14.605456 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.0040

Product Information

• Purity: 95%