4-chloro-1H-pyrazole-5-carbonitrile

• ChemBase ID: 292788
• Molecular Formular: C4H2ClN3
• Molecular Mass: 127.53178
• Monoisotopic Mass: 126.99372476
• SMILES: Clc1c([nH]nc1)C#N
• Canonical SMILES: Clc1cn[nH]c1C#N
• InChI: InChI=1S/C4H2ClN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8)
• InChIKey: DRLRMARVPKWWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36650-75-6
• PubChem SID: 180678319
• PubChem CID: 46398217

CALCULATED PROPERTIES

• Acid pKa: 8.471553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65711564
• LogD (pH = 7.4): 0.6231176
• Log P: 0.6575718
• Molar Refractivity: 30.1493 cm^3
• Polarizability: 10.987164 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%