4-chloro-1H-pyrazole-5-carboxamide

• ChemBase ID: 58205
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: [nH]1c(c(cn1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)cn[nH]1
• InChI: InChI=1S/C4H4ClN3O/c5-2-1-7-8-3(2)4(6)9/h1H,(H2,6,9)(H,7,8)
• InChIKey: BSRADBHDGBSUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-2H-pyrazole-3-carboxamide
• Synonyms: 4-Chloro-1H-pyrazole-5-carboxamide

Database IDs

• MDL Number: MFCD15146442
• PubChem SID: 162062968
• PubChem CID: 46318315

CALCULATED PROPERTIES

• Acid pKa: 8.4868555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3483234
• LogD (pH = 7.4): -0.38119015
• Log P: -0.3478841
• Molar Refractivity: 33.5061 cm^3
• Polarizability: 12.073547 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false