[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate

C17H17F3N4O5S — CID 139951422

IUPAC[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
SMILESCC(=O)OS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC(C)(C)C)nc1
InChIInChI=1S/C17H17F3N4O5S/c1-10(25)29-30(26,27)11-5-6-13(22-8-11)24-15(28-9-16(2,3)4)12(7-21)14(23-24)17(18,19)20/h5-6,8H,9H2,1-4H3
InChIKeyGNKJUAQKAVJDCK-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.83
Rot. Bonds5

About [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate

[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate (PubChem CID 139951422) has the molecular formula C17H17F3N4O5S and a molecular weight of 446.41 g/mol. Its IUPAC name is [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate.

Molecular Properties

Compound Name[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
PubChem CID139951422
Molecular FormulaC17H17F3N4O5S
Molecular Weight446.41 g/mol
Exact Mass446.09
IUPAC Name[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
SMILESCC(=O)OS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC(C)(C)C)nc1
InChIInChI=1S/C17H17F3N4O5S/c1-10(25)29-30(26,27)11-5-6-13(22-8-11)24-15(28-9-16(2,3)4)12(7-21)14(23-24)17(18,19)20/h5-6,8H,9H2,1-4H3
InChIKeyGNKJUAQKAVJDCK-UHFFFAOYSA-N
XLogP2.83
TPSA124.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
CID 139951431
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide
CID 10159707
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile
CID 65349140
sodium;5-(cyclopentylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde;5-(cyclopentylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile;N-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)-4-[(E)-phenoxyiminomethyl]-3-(trifluoromethyl)pyrazol-5-amine;hydride;O-phenylhydroxylamine
CID 172937429
5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile
CID 10300203
5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10159556
5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 22499566

Frequently Asked Questions

What is the IUPAC name of [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
The IUPAC name of [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate (CID 139951422) is [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate.
What is the SMILES notation for [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
The canonical SMILES for [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate is CC(=O)OS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC(C)(C)C)nc1.
What is the InChIKey of [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
The InChIKey is GNKJUAQKAVJDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5S/c1-10(25)29-30(26,27)11-5-6-13(22-8-11)24-15(28-9-16(2,3)4)12(7-21)14(23-24)17(18,19)20/h5-6,8H,9H2,1-4H3.
What are the key properties of [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate has a molecular weight of 446.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate is sourced from PubChem (CID 139951422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).