ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate

C23H22F3N3O4S — CID 46097743

IUPACethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C23H22F3N3O4S/c1-2-33-23(30)21-14-22(15-3-5-16(24)6-4-15)29(27-21)17-9-11-28(12-10-17)34(31,32)18-7-8-19(25)20(26)13-18/h3-8,13-14,17H,2,9-12H2,1H3
InChIKeyHJEDGZRTQDZDBV-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.17
Rot. Bonds6

About ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46097743) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46097743
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Nameethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C23H22F3N3O4S/c1-2-33-23(30)21-14-22(15-3-5-16(24)6-4-15)29(27-21)17-9-11-28(12-10-17)34(31,32)18-7-8-19(25)20(26)13-18/h3-8,13-14,17H,2,9-12H2,1H3
InChIKeyHJEDGZRTQDZDBV-UHFFFAOYSA-N
XLogP4.17
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
2-Morpholin-4-ylethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155545912
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53319031
ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53320110
2-Morpholin-4-ylethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155513887
3-Morpholin-4-ylpropyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 155522446
3-Morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155527852
3-Morpholin-4-ylpropyl 5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155536282
3-Morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155537808
2-Morpholin-4-ylethyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 155538558
Ethyl[1-(4-aminosulfonylphenyl)-5-(4-chlorophenyl)-1H-pyrazole-3-yl]carboxylate
CID 9844224

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate (CID 46097743) is ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is HJEDGZRTQDZDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-2-33-23(30)21-14-22(15-3-5-16(24)6-4-15)29(27-21)17-9-11-28(12-10-17)34(31,32)18-7-8-19(25)20(26)13-18/h3-8,13-14,17H,2,9-12H2,1H3.
What are the key properties of ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46097743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).