3-tert-butyl-1-methyl-5-(methylsulfanyl)-1H-pyrazole

• ChemBase ID: 81280
• Molecular Formular: C9H16N2S
• Molecular Mass: 184.30174
• Monoisotopic Mass: 184.10341952
• SMILES: n1c(cc(n1C)SC)C(C)(C)C
• Canonical SMILES: CSc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C9H16N2S/c1-9(2,3)7-6-8(12-5)11(4)10-7/h6H,1-5H3
• InChIKey: WSWBYABCPTXXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-methyl-5-(methylsulfanyl)-1H-pyrazole
• IUPAC Traditional name: 3-tert-butyl-1-methyl-5-(methylsulfanyl)pyrazole
• Synonyms: 3-(tert-butyl)-1-methyl-5-(methylthio)-1H-pyrazole

Database IDs

• MDL Number: MFCD01566249
• PubChem SID: 162068399
• PubChem CID: 2777151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0491776
• LogD (pH = 7.4): 3.0495162
• Log P: 3.0495207
• Molar Refractivity: 65.2675 cm^3
• Polarizability: 21.074759 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true