3-methyl-1-{4-[4-(propan-2-yl)benzenesulfonyl]phenyl}-1H-pyrazol-5-amine

• ChemBase ID: 231264
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: n1(c(cc(n1)C)N)c1ccc(S(=O)(=O)c2ccc(cc2)C(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)N)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)15-4-8-17(9-5-15)25(23,24)18-10-6-16(7-11-18)22-19(20)12-14(3)21-22/h4-13H,20H2,1-3H3
• InChIKey: LWTOBJGUZAYEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{4-[4-(propan-2-yl)benzenesulfonyl]phenyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[4-(4-isopropylbenzenesulfonyl)phenyl]-5-methylpyrazol-3-amine
• Synonyms: 2-[4-(4-Isopropyl-benzenesulfonyl)-phenyl]-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03972121
• PubChem SID: 164287174
• PubChem CID: 2411018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.638842
• LogD (pH = 7.4): 3.6504927
• Log P: 3.6506433
• Molar Refractivity: 100.6879 cm^3
• Polarizability: 39.809914 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.91

Product Information

• Purity: 95%