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

C14H16N2O3S — CID 2730489

IUPAC2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one
SMILESC=C(C)Cc1c(C)[nH]n(S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H16N2O3S/c1-10(2)9-13-11(3)15-16(14(13)17)20(18,19)12-7-5-4-6-8-12/h4-8,15H,1,9H2,2-3H3
InChIKeyXBLNFTXRVVZSEB-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.84
Rot. Bonds4

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

2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one (PubChem CID 2730489) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one
PubChem CID2730489
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one
SMILESC=C(C)Cc1c(C)[nH]n(S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H16N2O3S/c1-10(2)9-13-11(3)15-16(14(13)17)20(18,19)12-7-5-4-6-8-12/h4-8,15H,1,9H2,2-3H3
InChIKeyXBLNFTXRVVZSEB-UHFFFAOYSA-N
XLogP1.84
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethyl)-5-methyl-1-(phenylsulfonyl)-1,2-dihydro-3H-pyrazol-3-one
CID 1481824
N'-(phenylsulfonyl)hexanehydrazide
CID 3106536
4-(Benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
CID 90812411
5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol
CID 90914504
N'-[2-(2,2,2-trifluoroacetyl)cyclopenten-1-yl]benzenesulfonohydrazide
CID 126114857
(E)-N'-(benzenesulfonyl)-2-methylbut-2-enehydrazide
CID 23532377
4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide
CID 139781966
N-(4-methylphenyl)sulfonyl-3-oxo-5-propyl-1,2-dihydropyrazole-4-carboxamide
CID 142978900
N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate
CID 159725111
2-(benzenesulfonyl)-5-methyl-1H-pyrazol-3-one
CID 175005129
1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-2H-indazol-3-one
CID 177724023
N-[(phenylsulfonyl)amino]octanamide
CID 3432469

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one (CID 2730489) is 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one is C=C(C)Cc1c(C)[nH]n(S(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
The InChIKey is XBLNFTXRVVZSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(2)9-13-11(3)15-16(14(13)17)20(18,19)12-7-5-4-6-8-12/h4-8,15H,1,9H2,2-3H3.
What are the key properties of 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one has a molecular weight of 292.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2730489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).