ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate

C20H21FN4O4S — CID 42380864

IUPACethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2)c1CNCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21FN4O4S/c1-2-29-20(26)18-12-24-25(16-5-3-4-15(21)10-16)19(18)13-23-11-14-6-8-17(9-7-14)30(22,27)28/h3-10,12,23H,2,11,13H2,1H3,(H2,22,27,28)
InChIKeyUBQAGMJEWRFRBS-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.13
Rot. Bonds8

About ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate

ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate (PubChem CID 42380864) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate
PubChem CID42380864
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Nameethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2)c1CNCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21FN4O4S/c1-2-29-20(26)18-12-24-25(16-5-3-4-15(21)10-16)19(18)13-23-11-14-6-8-17(9-7-14)30(22,27)28/h3-10,12,23H,2,11,13H2,1H3,(H2,22,27,28)
InChIKeyUBQAGMJEWRFRBS-UHFFFAOYSA-N
XLogP2.13
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate (CID 42380864) is ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(F)c2)c1CNCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is UBQAGMJEWRFRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-2-29-20(26)18-12-24-25(16-5-3-4-15(21)10-16)19(18)13-23-11-14-6-8-17(9-7-14)30(22,27)28/h3-10,12,23H,2,11,13H2,1H3,(H2,22,27,28).
What are the key properties of ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42380864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).