3-[4-(methylsulfanyl)phenyl]-1H-pyrazole

• ChemBase ID: 59626
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(cc[nH]1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C10H10N2S/c1-13-9-4-2-8(3-5-9)10-6-7-11-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: ABAXDZCPRLKVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylsulfanyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[4-(methylsulfanyl)phenyl]-1H-pyrazole
• Synonyms: 3-(4-(methylthio)phenyl)-1H-pyrazole; 3-[4-(Methylthio)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD11558234
• PubChem SID: 162064389
• PubChem CID: 22031022

CALCULATED PROPERTIES

• Acid pKa: 14.831
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.938543
• LogD (pH = 7.4): 2.9387205
• Log P: 2.9387226
• Molar Refractivity: 57.2685 cm^3
• Polarizability: 23.02667 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false