ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C23H22F3N5O4 — CID 170944472

About ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170944472) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
• PubChem CID: 170944472
• Molecular Formula: C23H22F3N5O4
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.16
• IUPAC Name: ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(C(C(c2cnn(C)c2)c2ccccc2C#N)C(F)(F)F)n(C)c(=O)c1OC
• InChI: InChI=1S/C23H22F3N5O4/c1-5-35-22(33)18-19(34-4)21(32)31(3)20(29-18)17(23(24,25)26)16(14-11-28-30(2)12-14)15-9-7-6-8-13(15)10-27/h6-9,11-12,16-17H,5H2,1-4H3
• InChIKey: ZDKCLBBYUFTCGE-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?

The IUPAC name of ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170944472) is ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?

The canonical SMILES for ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C(c2cnn(C)c2)c2ccccc2C#N)C(F)(F)F)n(C)c(=O)c1OC.

What is the InChIKey of ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?

The InChIKey is ZDKCLBBYUFTCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-5-35-22(33)18-19(34-4)21(32)31(3)20(29-18)17(23(24,25)26)16(14-11-28-30(2)12-14)15-9-7-6-8-13(15)10-27/h6-9,11-12,16-17H,5H2,1-4H3.

What are the key properties of ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?

ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170944472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).