ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

C19H17F3N4O4S — CID 19355428

IUPACethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccncc2)c1C(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c1-2-30-15(27)11-26-18(19(20,21)22)16(12-7-9-24-10-8-12)17(25-26)13-3-5-14(6-4-13)31(23,28)29/h3-10H,2,11H2,1H3,(H2,23,28,29)
InChIKeyGORJLQOOCPYLDX-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19355428) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID19355428
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Nameethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccncc2)c1C(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c1-2-30-15(27)11-26-18(19(20,21)22)16(12-7-9-24-10-8-12)17(25-26)13-3-5-14(6-4-13)31(23,28)29/h3-10H,2,11H2,1H3,(H2,23,28,29)
InChIKeyGORJLQOOCPYLDX-UHFFFAOYSA-N
XLogP2.84
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 19355428) is ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccncc2)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is GORJLQOOCPYLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-2-30-15(27)11-26-18(19(20,21)22)16(12-7-9-24-10-8-12)17(25-26)13-3-5-14(6-4-13)31(23,28)29/h3-10H,2,11H2,1H3,(H2,23,28,29).
What are the key properties of ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 454.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19355428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).