ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C25H19F4N5O3S — CID 137277246

About ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 137277246) has the molecular formula C25H19F4N5O3S and a molecular weight of 545.52 g/mol. Its IUPAC name is ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 137277246
• Molecular Formula: C25H19F4N5O3S
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.11
• IUPAC Name: ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C(c1ccc(C(F)(F)F)c(F)c1)C(C(=O)Nc1cc3cnccc3s1)=C(C)N2
• InChI: InChI=1S/C25H19F4N5O3S/c1-3-37-24(36)17-10-19-31-12(2)21(23(35)32-20-9-14-11-30-7-6-18(14)38-20)22(34(19)33-17)13-4-5-15(16(26)8-13)25(27,28)29/h4-11,22,31H,3H2,1-2H3,(H,32,35)
• InChIKey: VPUFPQIZFPRJAM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 137277246) is ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2n(n1)C(c1ccc(C(F)(F)F)c(F)c1)C(C(=O)Nc1cc3cnccc3s1)=C(C)N2.

What is the InChIKey of ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is VPUFPQIZFPRJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O3S/c1-3-37-24(36)17-10-19-31-12(2)21(23(35)32-20-9-14-11-30-7-6-18(14)38-20)22(34(19)33-17)13-4-5-15(16(26)8-13)25(27,28)29/h4-11,22,31H,3H2,1-2H3,(H,32,35).

What are the key properties of ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?

ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 545.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 137277246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).