1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine

C21H28N8O3S — CID 165075546

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine
SMILESCn1ccc(N)n1.Cn1ccc(NS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C17H21N5O3S.C4H7N3/c1-22-9-8-15(19-22)20-26(24,25)21-17(23)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16;1-7-3-2-4(5)6-7/h8-10H,2-7H2,1H3,(H,19,20)(H2,18,21,23);2-3H,1H3,(H2,5,6)
InChIKeyUFZLZGJHVVKWDD-UHFFFAOYSA-N
MW472.58 g/mol
LogP1.88
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine (PubChem CID 165075546) has the molecular formula C21H28N8O3S and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine
PubChem CID165075546
Molecular FormulaC21H28N8O3S
Molecular Weight472.58 g/mol
Exact Mass472.20
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine
SMILESCn1ccc(N)n1.Cn1ccc(NS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C17H21N5O3S.C4H7N3/c1-22-9-8-15(19-22)20-26(24,25)21-17(23)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16;1-7-3-2-4(5)6-7/h8-10H,2-7H2,1H3,(H,19,20)(H2,18,21,23);2-3H,1H3,(H2,5,6)
InChIKeyUFZLZGJHVVKWDD-UHFFFAOYSA-N
XLogP1.88
TPSA148.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine (CID 165075546) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine is Cn1ccc(N)n1.Cn1ccc(NS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine?
The InChIKey is UFZLZGJHVVKWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S.C4H7N3/c1-22-9-8-15(19-22)20-26(24,25)21-17(23)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16;1-7-3-2-4(5)6-7/h8-10H,2-7H2,1H3,(H,19,20)(H2,18,21,23);2-3H,1H3,(H2,5,6).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine has a molecular weight of 472.58 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylpyrazol-3-yl)sulfamoyl]urea;1-methylpyrazol-3-amine is sourced from PubChem (CID 165075546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).