N,N-dimethyl-1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]sulfanyl}formamide

• ChemBase ID: 275628
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(ncc(c1)SC(=O)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)SC(=O)N(C)C
• InChI: InChI=1S/C13H15N3OS/c1-10-4-6-11(7-5-10)16-9-12(8-14-16)18-13(17)15(2)3/h4-9H,1-3H3
• InChIKey: FWKUFVQRLRTILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]sulfanyl}formamide
• IUPAC Traditional name: N,N-dimethyl-1-{[1-(4-methylphenyl)pyrazol-4-yl]sulfanyl}formamide
• Synonyms: N,N-dimethyl-1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]sulfanyl}formamide

Database IDs

• MDL Number: MFCD18917389
• PubChem SID: 164331538
• PubChem CID: 54593785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7680988
• LogD (pH = 7.4): 2.7681077
• Log P: 2.768108
• Molar Refractivity: 75.5067 cm^3
• Polarizability: 28.972563 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%