ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate

C20H20FN3O5S — CID 19355424

IUPACethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(OC)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H20FN3O5S/c1-3-29-19(25)12-24-11-16(14-6-9-18(28-2)17(21)10-14)20(23-24)13-4-7-15(8-5-13)30(22,26)27/h4-11H,3,12H2,1-2H3,(H2,22,26,27)
InChIKeyPIHUMGBYQSPTKE-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate

ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate (PubChem CID 19355424) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
PubChem CID19355424
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Nameethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(OC)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H20FN3O5S/c1-3-29-19(25)12-24-11-16(14-6-9-18(28-2)17(21)10-14)20(23-24)13-4-7-15(8-5-13)30(22,26)27/h4-11H,3,12H2,1-2H3,(H2,22,26,27)
InChIKeyPIHUMGBYQSPTKE-UHFFFAOYSA-N
XLogP2.58
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate (CID 19355424) is ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc(OC)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate?
The InChIKey is PIHUMGBYQSPTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-3-29-19(25)12-24-11-16(14-6-9-18(28-2)17(21)10-14)20(23-24)13-4-7-15(8-5-13)30(22,26)27/h4-11H,3,12H2,1-2H3,(H2,22,26,27).
What are the key properties of ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate?
ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate has a molecular weight of 433.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19355424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).