4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one

C11H12N2O3S — CID 12962406

IUPAC4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O3S/c1-8-10(11(14)13(2)12-8)17(15,16)9-6-4-3-5-7-9/h3-7,12H,1-2H3
InChIKeyYCWAHFPGGFKXJZ-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.85
Rot. Bonds2

About 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 12962406) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID12962406
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O3S/c1-8-10(11(14)13(2)12-8)17(15,16)9-6-4-3-5-7-9/h3-7,12H,1-2H3
InChIKeyYCWAHFPGGFKXJZ-UHFFFAOYSA-N
XLogP0.85
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
CID 2049499
3,4-dimethyl-N'-(phenylsulfonyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 753520
3-Methyl-4-(phenylthio)-1h-pyrazol-5-ol
CID 129770480
2-(2-aminoethyl)-4-(4-fluorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one
CID 69773692
1-methyl-3-[(phenylsulfanyl)methyl]-1H-pyrazol-5-ol
CID 5153070
4-(Benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
CID 90812411
5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol
CID 90914504
1,3-Dimethyl-4-phenylsulfanyl-1H-pyrazol-5-ol
CID 101877913
3-(4-fluorophenyl)sulfonyl-N',N'-dimethylpropanehydrazide
CID 9164090
4-(Benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 7559539
5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one
CID 46215085
5-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-3-one
CID 46215256

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 12962406) is 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is YCWAHFPGGFKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-8-10(11(14)13(2)12-8)17(15,16)9-6-4-3-5-7-9/h3-7,12H,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 252.30 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 12962406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).