ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate

C18H16FN3O4S — CID 171777336

IUPACethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16FN3O4S/c1-2-26-18(23)16-12-20-22(14-10-8-13(19)9-11-14)17(16)21-27(24,25)15-6-4-3-5-7-15/h3-12,21H,2H2,1H3
InChIKeyLPDCOLHXKHTEFZ-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.99
Rot. Bonds6

About ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate

ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 171777336) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID171777336
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Nameethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16FN3O4S/c1-2-26-18(23)16-12-20-22(14-10-8-13(19)9-11-14)17(16)21-27(24,25)15-6-4-3-5-7-15/h3-12,21H,2H2,1H3
InChIKeyLPDCOLHXKHTEFZ-UHFFFAOYSA-N
XLogP2.99
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate (CID 171777336) is ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is LPDCOLHXKHTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-2-26-18(23)16-12-20-22(14-10-8-13(19)9-11-14)17(16)21-27(24,25)15-6-4-3-5-7-15/h3-12,21H,2H2,1H3.
What are the key properties of ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate?
ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzenesulfonamido)-1-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 171777336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).