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

C18H26N2O3S — CID 86867742

IUPAC2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCCCC(CCC)S(=O)(=O)CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C18H26N2O3S/c1-3-8-16(9-4-2)24(22,23)14-18(21)20-13-12-17(19-20)15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3
InChIKeyNLNHZUPGBOXSNE-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.01
Rot. Bonds8

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

2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 86867742) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID86867742
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCCCC(CCC)S(=O)(=O)CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C18H26N2O3S/c1-3-8-16(9-4-2)24(22,23)14-18(21)20-13-12-17(19-20)15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3
InChIKeyNLNHZUPGBOXSNE-UHFFFAOYSA-N
XLogP3.01
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 86867742) is 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is CCCC(CCC)S(=O)(=O)CC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is NLNHZUPGBOXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-8-16(9-4-2)24(22,23)14-18(21)20-13-12-17(19-20)15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 350.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 86867742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).