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

C23H19F3N4O3S — CID 1111156

IUPACethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc(C)c1C
InChIInChI=1S/C23H19F3N4O3S/c1-4-33-22(32)18-12(2)13(3)34-21(18)29-20(31)15-11-27-30-17(23(24,25)26)10-16(28-19(15)30)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,29,31)
InChIKeyDJFQXVXZUOLUTI-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.52
Rot. Bonds5

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

ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 1111156) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID1111156
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Nameethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc(C)c1C
InChIInChI=1S/C23H19F3N4O3S/c1-4-33-22(32)18-12(2)13(3)34-21(18)29-20(31)15-11-27-30-17(23(24,25)26)10-16(28-19(15)30)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,29,31)
InChIKeyDJFQXVXZUOLUTI-UHFFFAOYSA-N
XLogP5.52
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate (CID 1111156) is ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is DJFQXVXZUOLUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-4-33-22(32)18-12(2)13(3)34-21(18)29-20(31)15-11-27-30-17(23(24,25)26)10-16(28-19(15)30)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,29,31).
What are the key properties of ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 488.49 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1111156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).