diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H20BrF3N4O5S — CID 3094297

IUPACdiethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C25H20BrF3N4O5S/c1-4-37-23(35)16-12(3)19(24(36)38-5-2)39-22(16)31-21(34)18-17(26)20-30-14(13-9-7-6-8-10-13)11-15(25(27,28)29)33(20)32-18/h6-11H,4-5H2,1-3H3,(H,31,34)
InChIKeyXRCMJPZPCPBDOU-UHFFFAOYSA-N
MW625.42 g/mol
LogP6.15
Rot. Bonds7

About diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3094297) has the molecular formula C25H20BrF3N4O5S and a molecular weight of 625.42 g/mol. Its IUPAC name is diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3094297
Molecular FormulaC25H20BrF3N4O5S
Molecular Weight625.42 g/mol
Exact Mass624.03
IUPAC Namediethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C25H20BrF3N4O5S/c1-4-37-23(35)16-12(3)19(24(36)38-5-2)39-22(16)31-21(34)18-17(26)20-30-14(13-9-7-6-8-10-13)11-15(25(27,28)29)33(20)32-18/h6-11H,4-5H2,1-3H3,(H,31,34)
InChIKeyXRCMJPZPCPBDOU-UHFFFAOYSA-N
XLogP6.15
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.42
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3094297) is diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XRCMJPZPCPBDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O5S/c1-4-37-23(35)16-12(3)19(24(36)38-5-2)39-22(16)31-21(34)18-17(26)20-30-14(13-9-7-6-8-10-13)11-15(25(27,28)29)33(20)32-18/h6-11H,4-5H2,1-3H3,(H,31,34).
What are the key properties of diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 625.42 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3094297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).