5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one

C16H14N2O3S — CID 25250200

IUPAC5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(CS(=O)(=O)c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-16-11-13(17-18(16)14-7-3-1-4-8-14)12-22(20,21)15-9-5-2-6-10-15/h1-11,17H,12H2
InChIKeyZEARBFZQQOBOFN-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.14
Rot. Bonds4

About 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one

5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 25250200) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID25250200
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(CS(=O)(=O)c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-16-11-13(17-18(16)14-7-3-1-4-8-14)12-22(20,21)15-9-5-2-6-10-15/h1-11,17H,12H2
InChIKeyZEARBFZQQOBOFN-UHFFFAOYSA-N
XLogP2.14
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one (CID 25250200) is 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one is O=c1cc(CS(=O)(=O)c2ccccc2)[nH]n1-c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZEARBFZQQOBOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-16-11-13(17-18(16)14-7-3-1-4-8-14)12-22(20,21)15-9-5-2-6-10-15/h1-11,17H,12H2.
What are the key properties of 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one?
5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 314.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 25250200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).