2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C18H24N2O3S — CID 128954533

IUPAC2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCCC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C18H24N2O3S/c21-18(14-24(22,23)13-15-7-3-1-4-8-15)20-12-11-17(19-20)16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2
InChIKeyWJILFMGNWZTQDT-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.62
Rot. Bonds5

About 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 128954533) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID128954533
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCCC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C18H24N2O3S/c21-18(14-24(22,23)13-15-7-3-1-4-8-15)20-12-11-17(19-20)16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2
InChIKeyWJILFMGNWZTQDT-UHFFFAOYSA-N
XLogP2.62
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 128954533) is 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(CS(=O)(=O)CC1CCCCC1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is WJILFMGNWZTQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-18(14-24(22,23)13-15-7-3-1-4-8-15)20-12-11-17(19-20)16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2.
What are the key properties of 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 348.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 128954533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).