1,3-dimethyl-5-(phenylsulfanyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 248415
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1(c(c(nn1C)C)C#N)Sc1ccccc1
• Canonical SMILES: N#Cc1c(C)nn(c1Sc1ccccc1)C
• InChI: InChI=1S/C12H11N3S/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: UBYZQZMWDGWXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(phenylsulfanyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1,3-dimethyl-5-(phenylsulfanyl)pyrazole-4-carbonitrile
• Synonyms: 1,3-dimethyl-5-(phenylsulfanyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD18615939
• PubChem SID: 164304325
• PubChem CID: 63751159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6665328
• LogD (pH = 7.4): 2.6666117
• Log P: 2.6666126
• Molar Refractivity: 77.2119 cm^3
• Polarizability: 25.131927 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%