diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C25H25F3N4O5S — CID 2884524

IUPACdiethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)c(C(=O)OCC)c1C
InChIInChI=1S/C25H25F3N4O5S/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/h6-10,12,15,17,29H,4-5,11H2,1-3H3,(H,30,33)
InChIKeyXMRZXKJNASBDSA-UHFFFAOYSA-N
MW550.56 g/mol
LogP5.52
Rot. Bonds7

About diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2884524) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2884524
Molecular FormulaC25H25F3N4O5S
Molecular Weight550.56 g/mol
Exact Mass550.15
IUPAC Namediethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)c(C(=O)OCC)c1C
InChIInChI=1S/C25H25F3N4O5S/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/h6-10,12,15,17,29H,4-5,11H2,1-3H3,(H,30,33)
InChIKeyXMRZXKJNASBDSA-UHFFFAOYSA-N
XLogP5.52
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 2884524) is diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is XMRZXKJNASBDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5S/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/h6-10,12,15,17,29H,4-5,11H2,1-3H3,(H,30,33).
What are the key properties of diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 550.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2884524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).