3-methyl-1-[4-(4-methylbenzenesulfonyl)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 231265
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(cc(n1)C)N)c1ccc(S(=O)(=O)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C17H17N3O2S/c1-12-3-7-15(8-4-12)23(21,22)16-9-5-14(6-10-16)20-17(18)11-13(2)19-20/h3-11H,18H2,1-2H3
• InChIKey: JCQAYZADEKMLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(4-methylbenzenesulfonyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-[4-(4-methylbenzenesulfonyl)phenyl]pyrazol-3-amine
• Synonyms: 5-Methyl-2-[4-(toluene-4-sulfonyl)-phenyl]-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03972106
• PubChem SID: 164287175
• PubChem CID: 2410974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9072545
• LogD (pH = 7.4): 2.918905
• Log P: 2.9190555
• Molar Refractivity: 91.5383 cm^3
• Polarizability: 36.124706 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.982

Product Information

• Purity: 95%