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

• ChemBase ID: 231263
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: n1(c(cc(n1)C)N)c1ccc(S(=O)(=O)c2ccc(cc2)CC)cc1
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-14-4-8-16(9-5-14)24(22,23)17-10-6-15(7-11-17)21-18(19)12-13(2)20-21/h4-12H,3,19H2,1-2H3
• InChIKey: HDBBQYILLQZSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylbenzenesulfonyl)phenyl]-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[4-(4-ethylbenzenesulfonyl)phenyl]-5-methylpyrazol-3-amine
• Synonyms: 2-[4-(4-Ethyl-benzenesulfonyl)-phenyl]-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03972118
• PubChem SID: 164287173
• PubChem CID: 2411008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.351823
• LogD (pH = 7.4): 3.3634737
• Log P: 3.3636243
• Molar Refractivity: 96.1393 cm^3
• Polarizability: 37.967148 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.511

Product Information

• Purity: 95%