ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C12H11F2N3O4S — CID 50771586

IUPACethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O4S/c1-2-21-12(18)8-6-15-16-11(8)22(19,20)17-7-3-4-9(13)10(14)5-7/h3-6,17H,2H2,1H3,(H,15,16)
InChIKeyBKEDDZWMVFESJU-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.67
Rot. Bonds5

About ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 50771586) has the molecular formula C12H11F2N3O4S and a molecular weight of 331.30 g/mol. Its IUPAC name is ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID50771586
Molecular FormulaC12H11F2N3O4S
Molecular Weight331.30 g/mol
Exact Mass331.04
IUPAC Nameethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O4S/c1-2-21-12(18)8-6-15-16-11(8)22(19,20)17-7-3-4-9(13)10(14)5-7/h3-6,17H,2H2,1H3,(H,15,16)
InChIKeyBKEDDZWMVFESJU-UHFFFAOYSA-N
XLogP1.67
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 50771586) is ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is BKEDDZWMVFESJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4S/c1-2-21-12(18)8-6-15-16-11(8)22(19,20)17-7-3-4-9(13)10(14)5-7/h3-6,17H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 50771586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).