1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

C36H41F3N8O6S2 — CID 165100436

IUPAC1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCCn1cc(S(N)(=O)=O)cn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn(CC(F)(F)F)c1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H19F3N4O3S.C13H13NO.C5H9N3O2S/c19-18(20,21)10-25-9-13(8-22-25)29(27,28)24-17(26)23-16-14-5-1-3-11(14)7-12-4-2-6-15(12)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-2-8-4-5(3-7-8)11(6,9)10/h7-9H,1-6,10H2,(H2,23,24,26);7H,1-6H2;3-4H,2H2,1H3,(H2,6,9,10)
InChIKeyYFRLJSBWEYQRTI-UHFFFAOYSA-N
MW802.90 g/mol
LogP5.11
Rot. Bonds7

About 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 165100436) has the molecular formula C36H41F3N8O6S2 and a molecular weight of 802.90 g/mol. Its IUPAC name is 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID165100436
Molecular FormulaC36H41F3N8O6S2
Molecular Weight802.90 g/mol
Exact Mass802.25
IUPAC Name1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCCn1cc(S(N)(=O)=O)cn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn(CC(F)(F)F)c1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H19F3N4O3S.C13H13NO.C5H9N3O2S/c19-18(20,21)10-25-9-13(8-22-25)29(27,28)24-17(26)23-16-14-5-1-3-11(14)7-12-4-2-6-15(12)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-2-8-4-5(3-7-8)11(6,9)10/h7-9H,1-6,10H2,(H2,23,24,26);7H,1-6H2;3-4H,2H2,1H3,(H2,6,9,10)
InChIKeyYFRLJSBWEYQRTI-UHFFFAOYSA-N
XLogP5.11
TPSA200.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene with MolForge

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Related Compounds

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CID 175710616
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-methylpiperidin-3-yl)methanesulfonamide
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (CID 165100436) is 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is CCn1cc(S(N)(=O)=O)cn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn(CC(F)(F)F)c1.O=C=Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is YFRLJSBWEYQRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S.C13H13NO.C5H9N3O2S/c19-18(20,21)10-25-9-13(8-22-25)29(27,28)24-17(26)23-16-14-5-1-3-11(14)7-12-4-2-6-15(12)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-2-8-4-5(3-7-8)11(6,9)10/h7-9H,1-6,10H2,(H2,23,24,26);7H,1-6H2;3-4H,2H2,1H3,(H2,6,9,10).
What are the key properties of 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 802.90 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 165100436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).