N-(2-chloroethyl)-1H-pyrazole-1-carboxamide

• ChemBase ID: 77852
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1cccn1C(=O)NCCCl
• Canonical SMILES: ClCCNC(=O)n1cccn1
• InChI: InChI=1S/C6H8ClN3O/c7-2-4-8-6(11)10-5-1-3-9-10/h1,3,5H,2,4H2,(H,8,11)
• InChIKey: GUJCROHYTLTOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: N-(2-chloroethyl)pyrazole-1-carboxamide
• Synonyms: 1-[(2-Chloroethyl)carbamoyl]-1H-pyrazole; N-(2-Chloroethyl)-1H-pyrazole-1-carboxamide

Database IDs

• PubChem SID: 162104336
• PubChem CID: 45933807

CALCULATED PROPERTIES

• Acid pKa: 16.068209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15185916
• LogD (pH = 7.4): 0.1518593
• Log P: 0.1518593
• Molar Refractivity: 41.9324 cm^3
• Polarizability: 15.781597 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant