ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

C21H17F3N4O3S2 — CID 1220862

IUPACethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C)c1C
InChIInChI=1S/C21H17F3N4O3S2/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-9H,4H2,1-3H3,(H,26,29)
InChIKeyQZGFWCYFZKLXER-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.58
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 1220862) has the molecular formula C21H17F3N4O3S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID1220862
Molecular FormulaC21H17F3N4O3S2
Molecular Weight494.52 g/mol
Exact Mass494.07
IUPAC Nameethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C)c1C
InChIInChI=1S/C21H17F3N4O3S2/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-9H,4H2,1-3H3,(H,26,29)
InChIKeyQZGFWCYFZKLXER-UHFFFAOYSA-N
XLogP5.58
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 1220862) is ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is QZGFWCYFZKLXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S2/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-9H,4H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1220862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).