3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide

C21H27N5O5S — CID 137499517

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(CCO)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C
InChIInChI=1S/C21H27N5O5S/c1-25(9-10-27)20(28)17-12-18(23-26(17)2)32(30,31)24-21(29)22-19-15-7-3-5-13(15)11-14-6-4-8-16(14)19/h11-12,27H,3-10H2,1-2H3,(H2,22,24,29)
InChIKeyFLSVJCPILUONAK-UHFFFAOYSA-N
MW461.54 g/mol
LogP0.97
Rot. Bonds6

About 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 137499517) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
PubChem CID137499517
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(CCO)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C
InChIInChI=1S/C21H27N5O5S/c1-25(9-10-27)20(28)17-12-18(23-26(17)2)32(30,31)24-21(29)22-19-15-7-3-5-13(15)11-14-6-4-8-16(14)19/h11-12,27H,3-10H2,1-2H3,(H2,22,24,29)
InChIKeyFLSVJCPILUONAK-UHFFFAOYSA-N
XLogP0.97
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 137499616
CID 175825067
CID 175825067
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-[[2-methoxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[[2-methoxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea
CID 162036273
butan-1-ol;3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide;3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 161474044
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(3-methoxypyrrolidine-1-carbonyl)-1-methylpyrazol-3-yl]sulfonylurea
CID 158756195
CID 175825031
CID 175825031
N,N-diethyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazole-5-carboxamide;3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrazol-3-yl]sulfonylurea;3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,1-dimethyl-N-propan-2-ylpyrazole-5-carboxamide;3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,1-dimethylpyrazole-5-carboxamide
CID 159360727
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea
CID 151762647
1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159265974
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 142529476
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-1-hydroxypropan-2-yl]pyrazol-3-yl]sulfonylurea
CID 142587969
CID 175753183
CID 175753183

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide (CID 137499517) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide is CN(CCO)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-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is FLSVJCPILUONAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-25(9-10-27)20(28)17-12-18(23-26(17)2)32(30,31)24-21(29)22-19-15-7-3-5-13(15)11-14-6-4-8-16(14)19/h11-12,27H,3-10H2,1-2H3,(H2,22,24,29).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 137499517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).