3,5-dimethyl-1-[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]-1H-pyrazole

• ChemBase ID: 230651
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(c1cc(c(n2nc(cc2C)C)cc1)[N+](=O)[O-])N1CCCC1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C15H18N4O4S/c1-11-9-12(2)18(16-11)14-6-5-13(10-15(14)19(20)21)24(22,23)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: CELRMDRRDPUSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]pyrazole
• Synonyms: 3,5-Dimethyl-1-[2-nitro-4-(pyrrolidine-1-sulfonyl)-phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD06326272
• PubChem SID: 164286561
• PubChem CID: 3735442

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7879115
• LogD (pH = 7.4): 1.7891446
• Log P: 1.7891604
• Molar Refractivity: 90.9779 cm^3
• Polarizability: 34.77881 Å^3
• Polar Surface Area: 101.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%