ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C9H13F2N3O4S — CID 115611939

IUPACethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C9H13F2N3O4S/c1-3-18-9(15)6-4-12-13-8(6)19(16,17)14(2)5-7(10)11/h4,7H,3,5H2,1-2H3,(H,12,13)
InChIKeyFUYSCCUKLKTGCB-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.47
Rot. Bonds6

About ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 115611939) has the molecular formula C9H13F2N3O4S and a molecular weight of 297.28 g/mol. Its IUPAC name is ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID115611939
Molecular FormulaC9H13F2N3O4S
Molecular Weight297.28 g/mol
Exact Mass297.06
IUPAC Nameethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C9H13F2N3O4S/c1-3-18-9(15)6-4-12-13-8(6)19(16,17)14(2)5-7(10)11/h4,7H,3,5H2,1-2H3,(H,12,13)
InChIKeyFUYSCCUKLKTGCB-UHFFFAOYSA-N
XLogP0.47
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 115611939) is ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N(C)CC(F)F.
What is the InChIKey of ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is FUYSCCUKLKTGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4S/c1-3-18-9(15)6-4-12-13-8(6)19(16,17)14(2)5-7(10)11/h4,7H,3,5H2,1-2H3,(H,12,13).
What are the key properties of ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 297.28 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,2-difluoroethyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 115611939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).