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

C20H23FN4O5S — CID 170717754

IUPAC3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)cc1C(=O)O
InChIInChI=1S/C20H23FN4O5S/c1-10(2)25-15(19(26)27)9-16(23-25)31(29,30)24-20(28)22-18-13-7-3-5-11(13)17(21)12-6-4-8-14(12)18/h9-10H,3-8H2,1-2H3,(H,26,27)(H2,22,24,28)
InChIKeyOHTXHJAXBRVOJD-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.79
Rot. Bonds5

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

3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 170717754) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID170717754
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)cc1C(=O)O
InChIInChI=1S/C20H23FN4O5S/c1-10(2)25-15(19(26)27)9-16(23-25)31(29,30)24-20(28)22-18-13-7-3-5-11(13)17(21)12-6-4-8-14(12)18/h9-10H,3-8H2,1-2H3,(H,26,27)(H2,22,24,28)
InChIKeyOHTXHJAXBRVOJD-UHFFFAOYSA-N
XLogP2.79
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.79
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-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid (CID 170717754) is 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-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-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(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-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is OHTXHJAXBRVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-10(2)25-15(19(26)27)9-16(23-25)31(29,30)24-20(28)22-18-13-7-3-5-11(13)17(21)12-6-4-8-14(12)18/h9-10H,3-8H2,1-2H3,(H,26,27)(H2,22,24,28).
What are the key properties of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid?
3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 2.79, 5 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-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 170717754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).