3-(5-amino-3-phenyl-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 122789
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(nc(cc1N)c1ccccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Nc1cc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C13H15N3O2S/c14-13-8-12(10-4-2-1-3-5-10)15-16(13)11-6-7-19(17,18)9-11/h1-5,8,11H,6-7,9,14H2
• InChIKey: ZVXSBZYQPSCWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-3-phenyl-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-amino-3-phenylpyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(5-amino-3-phenyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162217142
• PubChem CID: 16770050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47163844
• LogD (pH = 7.4): 0.47459245
• Log P: 0.47463024
• Molar Refractivity: 84.2303 cm^3
• Polarizability: 30.02361 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true