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

C20H23F3N4O3S — CID 122480744

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
SMILESCC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(F)(F)F
InChIInChI=1S/C20H23F3N4O3S/c1-11(2)27-16(20(21,22)23)10-17(25-27)31(29,30)26-19(28)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-11H,3-8H2,1-2H3,(H2,24,26,28)
InChIKeyGEPLOEQQEVQQHA-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.97
Rot. Bonds4

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea (PubChem CID 122480744) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
PubChem CID122480744
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
SMILESCC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(F)(F)F
InChIInChI=1S/C20H23F3N4O3S/c1-11(2)27-16(20(21,22)23)10-17(25-27)31(29,30)26-19(28)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-11H,3-8H2,1-2H3,(H2,24,26,28)
InChIKeyGEPLOEQQEVQQHA-UHFFFAOYSA-N
XLogP3.97
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.97
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-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea (CID 122480744) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea is CC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(F)(F)F.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
The InChIKey is GEPLOEQQEVQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-11(2)27-16(20(21,22)23)10-17(25-27)31(29,30)26-19(28)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-11H,3-8H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea has a molecular weight of 456.49 g/mol, XLogP of 3.97, 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-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 122480744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).