1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 265939
• Molecular Formular: C10H6ClN3
• Molecular Mass: 203.62774
• Monoisotopic Mass: 203.02502489
• SMILES: n1(ncc(c1)C#N)c1cc(Cl)ccc1
• Canonical SMILES: N#Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H6ClN3/c11-9-2-1-3-10(4-9)14-7-8(5-12)6-13-14/h1-4,6-7H
• InChIKey: GLPMKSMXDTXFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-(3-chlorophenyl)pyrazole-4-carbonitrile
• Synonyms: 1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD14705878
• PubChem SID: 164321849
• PubChem CID: 47002550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5192003
• LogD (pH = 7.4): 2.519205
• Log P: 2.519205
• Molar Refractivity: 54.9461 cm^3
• Polarizability: 21.103392 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%