3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide

C24H33N5O6S — CID 137499616

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCOCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C
InChIInChI=1S/C24H33N5O6S/c1-28-20(23(30)29(10-12-34-2)11-13-35-3)15-21(26-28)36(32,33)27-24(31)25-22-18-8-4-6-16(18)14-17-7-5-9-19(17)22/h14-15H,4-13H2,1-3H3,(H2,25,27,31)
InChIKeyNZYFQVXHOPKJCU-UHFFFAOYSA-N
MW519.62 g/mol
LogP1.64
Rot. Bonds10

About 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 137499616) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
PubChem CID137499616
Molecular FormulaC24H33N5O6S
Molecular Weight519.62 g/mol
Exact Mass519.22
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCOCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C
InChIInChI=1S/C24H33N5O6S/c1-28-20(23(30)29(10-12-34-2)11-13-35-3)15-21(26-28)36(32,33)27-24(31)25-22-18-8-4-6-16(18)14-17-7-5-9-19(17)22/h14-15H,4-13H2,1-3H3,(H2,25,27,31)
InChIKeyNZYFQVXHOPKJCU-UHFFFAOYSA-N
XLogP1.64
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide (CID 137499616) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide is COCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is NZYFQVXHOPKJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-28-20(23(30)29(10-12-34-2)11-13-35-3)15-21(26-28)36(32,33)27-24(31)25-22-18-8-4-6-16(18)14-17-7-5-9-19(17)22/h14-15H,4-13H2,1-3H3,(H2,25,27,31).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 137499616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).