4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C16H14N2O3S — CID 2337473

IUPAC4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c1-12-15(22(20,21)14-10-6-3-7-11-14)16(19)18(17-12)13-8-4-2-5-9-13/h2-11,17H,1H3
InChIKeyJSQKXEMSJFOMJM-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.31
Rot. Bonds3

About 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 2337473) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID2337473
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c1-12-15(22(20,21)14-10-6-3-7-11-14)16(19)18(17-12)13-8-4-2-5-9-13/h2-11,17H,1H3
InChIKeyJSQKXEMSJFOMJM-UHFFFAOYSA-N
XLogP2.31
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 2337473) is 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is JSQKXEMSJFOMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-12-15(22(20,21)14-10-6-3-7-11-14)16(19)18(17-12)13-8-4-2-5-9-13/h2-11,17H,1H3.
What are the key properties of 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 314.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2337473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).