4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one

C10H10N2O3S — CID 7559539

IUPAC4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O3S/c1-7-9(10(13)12-11-7)16(14,15)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13)
InChIKeyMPQIDYVGGFRUBX-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.84
Rot. Bonds2

About 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one

4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 7559539) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID7559539
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O3S/c1-7-9(10(13)12-11-7)16(14,15)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13)
InChIKeyMPQIDYVGGFRUBX-UHFFFAOYSA-N
XLogP0.84
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one (CID 7559539) is 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is MPQIDYVGGFRUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-7-9(10(13)12-11-7)16(14,15)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13).
What are the key properties of 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one?
4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 238.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 7559539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).