5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 82831
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: n1(c2ccccc2)c(c(C#N)c(n1)SC)N
• Canonical SMILES: CSc1nn(c(c1C#N)N)c1ccccc1
• InChI: InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
• InChIKey: IIOQJYJHSDCILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(methylsulfanyl)-1-phenylpyrazole-4-carbonitrile
• Synonyms: 5-amino-3-(methylthio)-1-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 59334-11-1
• MDL Number: MFCD00173846
• PubChem SID: 162069950
• PubChem CID: 736776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3981533
• LogD (pH = 7.4): 2.3981996
• Log P: 2.3982003
• Molar Refractivity: 67.1674 cm^3
• Polarizability: 25.28351 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%