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

C21H25FN4O5S — CID 170717791

IUPACmethyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)nn1C(C)C
InChIInChI=1S/C21H25FN4O5S/c1-11(2)26-16(20(27)31-3)10-17(24-26)32(29,30)25-21(28)23-19-14-8-4-6-12(14)18(22)13-7-5-9-15(13)19/h10-11H,4-9H2,1-3H3,(H2,23,25,28)
InChIKeyCFRCKQSHFRQPSL-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.88
Rot. Bonds5

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

methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 170717791) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID170717791
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Namemethyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)nn1C(C)C
InChIInChI=1S/C21H25FN4O5S/c1-11(2)26-16(20(27)31-3)10-17(24-26)32(29,30)25-21(28)23-19-14-8-4-6-12(14)18(22)13-7-5-9-15(13)19/h10-11H,4-9H2,1-3H3,(H2,23,25,28)
InChIKeyCFRCKQSHFRQPSL-UHFFFAOYSA-N
XLogP2.88
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate (CID 170717791) is methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate is COC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)nn1C(C)C.
What is the InChIKey of methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is CFRCKQSHFRQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-11(2)26-16(20(27)31-3)10-17(24-26)32(29,30)25-21(28)23-19-14-8-4-6-12(14)18(22)13-7-5-9-15(13)19/h10-11H,4-9H2,1-3H3,(H2,23,25,28).
What are the key properties of methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate?
methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 170717791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).