1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 86271
• Molecular Formular: C16H21ClN4O3S
• Molecular Mass: 384.88094
• Monoisotopic Mass: 384.10228923
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)N1CCN(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H21ClN4O3S/c1-12-15(16(17)19(2)18-12)25(22,23)21-10-8-20(9-11-21)13-6-4-5-7-14(13)24-3/h4-7H,8-11H2,1-3H3
• InChIKey: DCDTWBABTULOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]-4-(2-methoxyphenyl)piperazine

Database IDs

• MDL Number: MFCD01248147
• PubChem SID: 162073387
• PubChem CID: 2798299

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4854335
• LogD (pH = 7.4): 1.4854822
• Log P: 1.4854828
• Molar Refractivity: 109.3219 cm^3
• Polarizability: 37.85717 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true