ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate

C13H20N4O4S — CID 119967799

IUPACethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C13H20N4O4S/c1-2-21-13(18)11-7-14-16-12(11)22(19,20)17-10-5-8-3-4-9(6-10)15-8/h7-10,15,17H,2-6H2,1H3,(H,14,16)
InChIKeyIALWPUNNYJFTSY-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.15
Rot. Bonds5

About ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate

ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate (PubChem CID 119967799) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
PubChem CID119967799
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Nameethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C13H20N4O4S/c1-2-21-13(18)11-7-14-16-12(11)22(19,20)17-10-5-8-3-4-9(6-10)15-8/h7-10,15,17H,2-6H2,1H3,(H,14,16)
InChIKeyIALWPUNNYJFTSY-UHFFFAOYSA-N
XLogP0.15
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate (CID 119967799) is ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NC1CC2CCC(C1)N2.
What is the InChIKey of ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate?
The InChIKey is IALWPUNNYJFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-2-21-13(18)11-7-14-16-12(11)22(19,20)17-10-5-8-3-4-9(6-10)15-8/h7-10,15,17H,2-6H2,1H3,(H,14,16).
What are the key properties of ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 119967799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).