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

C25H21F3N4O5S — CID 1110905

IUPACdiethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H21F3N4O5S/c1-4-36-23(34)19-13(3)20(24(35)37-5-2)38-22(19)30-21(33)16-12-18-29-15(14-9-7-6-8-10-14)11-17(25(26,27)28)32(18)31-16/h6-12H,4-5H2,1-3H3,(H,30,33)
InChIKeyBDLCZXIRFZGWOM-UHFFFAOYSA-N
MW546.53 g/mol
LogP5.39
Rot. Bonds7

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

diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 1110905) has the molecular formula C25H21F3N4O5S and a molecular weight of 546.53 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID1110905
Molecular FormulaC25H21F3N4O5S
Molecular Weight546.53 g/mol
Exact Mass546.12
IUPAC Namediethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H21F3N4O5S/c1-4-36-23(34)19-13(3)20(24(35)37-5-2)38-22(19)30-21(33)16-12-18-29-15(14-9-7-6-8-10-14)11-17(25(26,27)28)32(18)31-16/h6-12H,4-5H2,1-3H3,(H,30,33)
InChIKeyBDLCZXIRFZGWOM-UHFFFAOYSA-N
XLogP5.39
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 1110905) is diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is BDLCZXIRFZGWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5S/c1-4-36-23(34)19-13(3)20(24(35)37-5-2)38-22(19)30-21(33)16-12-18-29-15(14-9-7-6-8-10-14)11-17(25(26,27)28)32(18)31-16/h6-12H,4-5H2,1-3H3,(H,30,33).
What are the key properties of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 546.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1110905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).