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

C27H21F4N5O3 — CID 137277267

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

ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 137277267) has the molecular formula C27H21F4N5O3 and a molecular weight of 539.49 g/mol. Its IUPAC name is ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 137277267
• Molecular Formula: C27H21F4N5O3
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.16
• IUPAC Name: ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-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)Nc1ccc3cnccc3c1)=C(C)N2
• InChI: InChI=1S/C27H21F4N5O3/c1-3-39-26(38)21-12-22-33-14(2)23(25(37)34-18-6-4-17-13-32-9-8-15(17)10-18)24(36(22)35-21)16-5-7-19(20(28)11-16)27(29,30)31/h4-13,24,33H,3H2,1-2H3,(H,34,37)
• InChIKey: MCZLFJPKFBYCND-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 137277267) is ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

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

The canonical SMILES for ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-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)Nc1ccc3cnccc3c1)=C(C)N2.

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

The InChIKey is MCZLFJPKFBYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O3/c1-3-39-26(38)21-12-22-33-14(2)23(25(37)34-18-6-4-17-13-32-9-8-15(17)10-18)24(36(22)35-21)16-5-7-19(20(28)11-16)27(29,30)31/h4-13,24,33H,3H2,1-2H3,(H,34,37).

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

ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 539.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 137277267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).