ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate

C9H12F3N3O4S — CID 63226082

IUPACethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c1-2-19-8(16)6-5-13-15-7(6)20(17,18)14-4-3-9(10,11)12/h5,14H,2-4H2,1H3,(H,13,15)
InChIKeyUTOKCRDFHMXSGS-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.82
Rot. Bonds6

About ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate

ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate (PubChem CID 63226082) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate
PubChem CID63226082
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Nameethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c1-2-19-8(16)6-5-13-15-7(6)20(17,18)14-4-3-9(10,11)12/h5,14H,2-4H2,1H3,(H,13,15)
InChIKeyUTOKCRDFHMXSGS-UHFFFAOYSA-N
XLogP0.82
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Pyrazole-4-carboxylic acid, 3-(aminosulfonyl)-, ethyl ester
CID 3024591
ethyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate
CID 9991817
methyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate
CID 18363150
ethyl 3-(pyrrolidin-1-ylsulfonyl)-1H-pyrazole-4-carboxylate
CID 29847207
ethyl 5-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 54933927
5-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54933972
5-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 55011616
5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 55175721
5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60912418
5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60950211
5-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60950219
5-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60950783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate (CID 63226082) is ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCC(F)(F)F.
What is the InChIKey of ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
The InChIKey is UTOKCRDFHMXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-2-19-8(16)6-5-13-15-7(6)20(17,18)14-4-3-9(10,11)12/h5,14H,2-4H2,1H3,(H,13,15).
What are the key properties of ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate has a molecular weight of 315.27 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 63226082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).