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

C18H17F3N4O5S — CID 139951431

IUPAC[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
SMILESCC(=O)OS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCCC2)nc1
InChIInChI=1S/C18H17F3N4O5S/c1-11(26)30-31(27,28)13-6-7-15(23-9-13)25-17(29-10-12-4-2-3-5-12)14(8-22)16(24-25)18(19,20)21/h6-7,9,12H,2-5,10H2,1H3
InChIKeyZUZRNSHJZKBNSN-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.98
Rot. Bonds6

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

[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate (PubChem CID 139951431) has the molecular formula C18H17F3N4O5S and a molecular weight of 458.42 g/mol. Its IUPAC name is [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate.

Molecular Properties

Compound Name[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
PubChem CID139951431
Molecular FormulaC18H17F3N4O5S
Molecular Weight458.42 g/mol
Exact Mass458.09
IUPAC Name[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
SMILESCC(=O)OS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCCC2)nc1
InChIInChI=1S/C18H17F3N4O5S/c1-11(26)30-31(27,28)13-6-7-15(23-9-13)25-17(29-10-12-4-2-3-5-12)14(8-22)16(24-25)18(19,20)21/h6-7,9,12H,2-5,10H2,1H3
InChIKeyZUZRNSHJZKBNSN-UHFFFAOYSA-N
XLogP2.98
TPSA124.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.98
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-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
CID 139951422
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
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-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10159556
acetic acid;[2-(cyclopentylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 171924494
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
CID 16617457
[5-(cyclohexylmethylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 22499646
6-[5-cyclohexyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonamide
CID 10215797
5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22499672

Frequently Asked Questions

What is the IUPAC name of [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
The IUPAC name of [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate (CID 139951431) is [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate.
What is the SMILES notation for [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
The canonical SMILES for [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate is CC(=O)OS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCCC2)nc1.
What is the InChIKey of [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
The InChIKey is ZUZRNSHJZKBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5S/c1-11(26)30-31(27,28)13-6-7-15(23-9-13)25-17(29-10-12-4-2-3-5-12)14(8-22)16(24-25)18(19,20)21/h6-7,9,12H,2-5,10H2,1H3.
What are the key properties of [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate?
[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate has a molecular weight of 458.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate is sourced from PubChem (CID 139951431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).