4-chloro-1-ethenyl-1H-pyrazole

• ChemBase ID: 124093
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1n(cc(c1)Cl)C=C
• Canonical SMILES: Clc1cn(nc1)C=C
• InChI: InChI=1S/C5H5ClN2/c1-2-8-4-5(6)3-7-8/h2-4H,1H2
• InChIKey: YHIKJZWEAVLCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethenyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-ethenylpyrazole
• Synonyms: 4-chloro-1-vinyl-1H-pyrazole

Database IDs

• PubChem SID: 162218446
• PubChem CID: 49651967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5098175
• LogD (pH = 7.4): 1.5098249
• Log P: 1.509825
• Molar Refractivity: 43.4584 cm^3
• Polarizability: 12.566071 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true