3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

C18H19FN4O5S — CID 170717816

IUPAC3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)cc1C(=O)O
InChIInChI=1S/C18H19FN4O5S/c1-23-13(17(24)25)8-14(21-23)29(27,28)22-18(26)20-16-11-6-2-4-9(11)15(19)10-5-3-7-12(10)16/h8H,2-7H2,1H3,(H,24,25)(H2,20,22,26)
InChIKeyYKBYXPQBBGPCLT-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.75
Rot. Bonds4

About 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 170717816) has the molecular formula C18H19FN4O5S and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID170717816
Molecular FormulaC18H19FN4O5S
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)cc1C(=O)O
InChIInChI=1S/C18H19FN4O5S/c1-23-13(17(24)25)8-14(21-23)29(27,28)22-18(26)20-16-11-6-2-4-9(11)15(19)10-5-3-7-12(10)16/h8H,2-7H2,1H3,(H,24,25)(H2,20,22,26)
InChIKeyYKBYXPQBBGPCLT-UHFFFAOYSA-N
XLogP1.75
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 170717816) is 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)cc1C(=O)O.
What is the InChIKey of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YKBYXPQBBGPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5S/c1-23-13(17(24)25)8-14(21-23)29(27,28)22-18(26)20-16-11-6-2-4-9(11)15(19)10-5-3-7-12(10)16/h8H,2-7H2,1H3,(H,24,25)(H2,20,22,26).
What are the key properties of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 170717816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).