propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate

C23H23F3N6O3S — CID 19404590

About propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19404590) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate
• PubChem CID: 19404590
• Molecular Formula: C23H23F3N6O3S
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.15
• IUPAC Name: propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate
• SMILES: CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cn(CC)nc4C(=O)OC(C)C)cc3n2)s1
• InChI: InChI=1S/C23H23F3N6O3S/c1-5-13-7-8-17(36-13)14-9-18(23(24,25)26)32-19(27-14)10-15(29-32)21(33)28-16-11-31(6-2)30-20(16)22(34)35-12(3)4/h7-12H,5-6H2,1-4H3,(H,28,33)
• InChIKey: ALYHGLKAINYURH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate?

The IUPAC name of propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate (CID 19404590) is propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate.

What is the SMILES notation for propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate?

The canonical SMILES for propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cn(CC)nc4C(=O)OC(C)C)cc3n2)s1.

What is the InChIKey of propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate?

The InChIKey is ALYHGLKAINYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c1-5-13-7-8-17(36-13)14-9-18(23(24,25)26)32-19(27-14)10-15(29-32)21(33)28-16-11-31(6-2)30-20(16)22(34)35-12(3)4/h7-12H,5-6H2,1-4H3,(H,28,33).

What are the key properties of propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate?

propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 520.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).