ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate

C10H14F3N3O4S — CID 115480607

IUPACethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C10H14F3N3O4S/c1-2-20-9(17)7-6-14-16-8(7)21(18,19)15-5-3-4-10(11,12)13/h6,15H,2-5H2,1H3,(H,14,16)
InChIKeyNCUPOBVVTDANIG-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.21
Rot. Bonds7

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

ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate (PubChem CID 115480607) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate
PubChem CID115480607
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Nameethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C10H14F3N3O4S/c1-2-20-9(17)7-6-14-16-8(7)21(18,19)15-5-3-4-10(11,12)13/h6,15H,2-5H2,1H3,(H,14,16)
InChIKeyNCUPOBVVTDANIG-UHFFFAOYSA-N
XLogP1.21
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate (CID 115480607) is ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate?
The InChIKey is NCUPOBVVTDANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c1-2-20-9(17)7-6-14-16-8(7)21(18,19)15-5-3-4-10(11,12)13/h6,15H,2-5H2,1H3,(H,14,16).
What are the key properties of ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate has a molecular weight of 329.30 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 115480607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).