5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one

C16H14N2O3S — CID 18409448

IUPAC5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH][nH]c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2O3S/c1-22(20,21)13-9-7-12(8-10-13)15-14(16(19)18-17-15)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18,19)
InChIKeyADISRPHVOZBGPJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.44
Rot. Bonds3

About 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one

5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 18409448) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one
PubChem CID18409448
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH][nH]c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2O3S/c1-22(20,21)13-9-7-12(8-10-13)15-14(16(19)18-17-15)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18,19)
InChIKeyADISRPHVOZBGPJ-UHFFFAOYSA-N
XLogP2.44
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one (CID 18409448) is 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one is CS(=O)(=O)c1ccc(-c2[nH][nH]c(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is ADISRPHVOZBGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-22(20,21)13-9-7-12(8-10-13)15-14(16(19)18-17-15)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18,19).
What are the key properties of 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one?
5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 314.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 18409448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).