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

C18H19F3N4O3S — CID 150188829

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)10-25-8-7-15(23-25)29(27,28)24-17(26)22-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6,10H2,(H2,22,24,26)
InChIKeyFMZWGWRCBUFMQC-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.93
Rot. Bonds4

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea (PubChem CID 150188829) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea
PubChem CID150188829
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)10-25-8-7-15(23-25)29(27,28)24-17(26)22-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6,10H2,(H2,22,24,26)
InChIKeyFMZWGWRCBUFMQC-UHFFFAOYSA-N
XLogP2.93
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea (CID 150188829) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea?
The InChIKey is FMZWGWRCBUFMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c19-18(20,21)10-25-8-7-15(23-25)29(27,28)24-17(26)22-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6,10H2,(H2,22,24,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea has a molecular weight of 428.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 150188829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).