ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate

C21H23FN4O4S — CID 29087794

IUPACethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1CNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23FN4O4S/c1-2-30-21(27)19-13-25-26(17-7-5-16(22)6-8-17)20(19)14-24-12-11-15-3-9-18(10-4-15)31(23,28)29/h3-10,13,24H,2,11-12,14H2,1H3,(H2,23,28,29)
InChIKeyHADDKSKCERNWHX-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.17
Rot. Bonds9

About ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate

ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate (PubChem CID 29087794) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate
PubChem CID29087794
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1CNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23FN4O4S/c1-2-30-21(27)19-13-25-26(17-7-5-16(22)6-8-17)20(19)14-24-12-11-15-3-9-18(10-4-15)31(23,28)29/h3-10,13,24H,2,11-12,14H2,1H3,(H2,23,28,29)
InChIKeyHADDKSKCERNWHX-UHFFFAOYSA-N
XLogP2.17
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate (CID 29087794) is ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)cc2)c1CNCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is HADDKSKCERNWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-2-30-21(27)19-13-25-26(17-7-5-16(22)6-8-17)20(19)14-24-12-11-15-3-9-18(10-4-15)31(23,28)29/h3-10,13,24H,2,11-12,14H2,1H3,(H2,23,28,29).
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 29087794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).