5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 272456
• Molecular Formular: C6H6ClN3
• Molecular Mass: 155.58494
• Monoisotopic Mass: 155.02502489
• SMILES: c1(c(n(nc1C)C)Cl)C#N
• Canonical SMILES: N#Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C6H6ClN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3
• InChIKey: BVSBKLHMMUZYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-chloro-1,3-dimethylpyrazole-4-carbonitrile
• Synonyms: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01569082
• PubChem SID: 164328366
• PubChem CID: 1474983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7075632
• LogD (pH = 7.4): 0.70762676
• Log P: 0.70762753
• Molar Refractivity: 50.0804 cm^3
• Polarizability: 14.477589 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%