1-(2-chloroethyl)-4-nitro-1H-pyrazole

• ChemBase ID: 266479
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1([N+](=O)[O-])cn(nc1)CCCl
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CCCl
• InChI: InChI=1S/C5H6ClN3O2/c6-1-2-8-4-5(3-7-8)9(10)11/h3-4H,1-2H2
• InChIKey: DZVUFQCSAHAJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(2-chloroethyl)-4-nitropyrazole
• Synonyms: 1-(2-chloroethyl)-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD11164703
• PubChem SID: 164322389
• PubChem CID: 43135571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0055786
• LogD (pH = 7.4): 1.00558
• Log P: 1.00558
• Molar Refractivity: 51.6294 cm^3
• Polarizability: 14.654404 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%