ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H18BrF3N4O3S — CID 3976543

IUPACethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)sc(C)c1C
InChIInChI=1S/C23H18BrF3N4O3S/c1-4-34-22(33)16-11(2)12(3)35-21(16)29-20(32)18-17(24)19-28-14(13-8-6-5-7-9-13)10-15(23(25,26)27)31(19)30-18/h5-10H,4H2,1-3H3,(H,29,32)
InChIKeyGSJSMAINROOWSL-UHFFFAOYSA-N
MW567.39 g/mol
LogP6.28
Rot. Bonds5

About ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3976543) has the molecular formula C23H18BrF3N4O3S and a molecular weight of 567.39 g/mol. Its IUPAC name is ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3976543
Molecular FormulaC23H18BrF3N4O3S
Molecular Weight567.39 g/mol
Exact Mass566.02
IUPAC Nameethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)sc(C)c1C
InChIInChI=1S/C23H18BrF3N4O3S/c1-4-34-22(33)16-11(2)12(3)35-21(16)29-20(32)18-17(24)19-28-14(13-8-6-5-7-9-13)10-15(23(25,26)27)31(19)30-18/h5-10H,4H2,1-3H3,(H,29,32)
InChIKeyGSJSMAINROOWSL-UHFFFAOYSA-N
XLogP6.28
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.39
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3976543) is ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)sc(C)c1C.
What is the InChIKey of ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GSJSMAINROOWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O3S/c1-4-34-22(33)16-11(2)12(3)35-21(16)29-20(32)18-17(24)19-28-14(13-8-6-5-7-9-13)10-15(23(25,26)27)31(19)30-18/h5-10H,4H2,1-3H3,(H,29,32).
What are the key properties of ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 567.39 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3976543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).