1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

C27H24F3N5O6 — CID 2962325

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (PubChem CID 2962325) has the molecular formula C27H24F3N5O6 and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
• PubChem CID: 2962325
• Molecular Formula: C27H24F3N5O6
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.17
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
• SMILES: COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(c2c(C)[nH]n(-c4ccccc4)c2=O)(C(F)(F)F)C(=O)N3)cc1OC
• InChI: InChI=1S/C27H24F3N5O6/c1-14-19(23(37)35(33-14)16-7-5-4-6-8-16)26(27(28,29)30)20-21(31-24(26)38)34(25(39)32-22(20)36)12-11-15-9-10-17(40-2)18(13-15)41-3/h4-10,13,33H,11-12H2,1-3H3,(H,31,38)(H,32,36,39)
• InChIKey: PBLDJVIBTGOTJV-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 140.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (CID 2962325) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(c2c(C)[nH]n(-c4ccccc4)c2=O)(C(F)(F)F)C(=O)N3)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

The InChIKey is PBLDJVIBTGOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O6/c1-14-19(23(37)35(33-14)16-7-5-4-6-8-16)26(27(28,29)30)20-21(31-24(26)38)34(25(39)32-22(20)36)12-11-15-9-10-17(40-2)18(13-15)41-3/h4-10,13,33H,11-12H2,1-3H3,(H,31,38)(H,32,36,39).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione has a molecular weight of 571.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is sourced from PubChem (CID 2962325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).