3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione

C29H26F3N5O4 — CID 91555825

About 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione

3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione (PubChem CID 91555825) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
• PubChem CID: 91555825
• Molecular Formula: C29H26F3N5O4
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.19
• IUPAC Name: 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
• SMILES: O=c1c([N+](=O)[O-])c(C=Cc2cnn(Cc3ccccc3C(F)(F)F)c2)n(CCc2ccccc2)c(=O)n1C1CCC1
• InChI: InChI=1S/C29H26F3N5O4/c30-29(31,32)24-12-5-4-9-22(24)19-34-18-21(17-33-34)13-14-25-26(37(40)41)27(38)36(23-10-6-11-23)28(39)35(25)16-15-20-7-2-1-3-8-20/h1-5,7-9,12-14,17-18,23H,6,10-11,15-16,19H2
• InChIKey: NKUNSFDALDHZKL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione?

The IUPAC name of 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione (CID 91555825) is 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione?

The canonical SMILES for 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione is O=c1c([N+](=O)[O-])c(C=Cc2cnn(Cc3ccccc3C(F)(F)F)c2)n(CCc2ccccc2)c(=O)n1C1CCC1.

What is the InChIKey of 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione?

The InChIKey is NKUNSFDALDHZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c30-29(31,32)24-12-5-4-9-22(24)19-34-18-21(17-33-34)13-14-25-26(37(40)41)27(38)36(23-10-6-11-23)28(39)35(25)16-15-20-7-2-1-3-8-20/h1-5,7-9,12-14,17-18,23H,6,10-11,15-16,19H2.

What are the key properties of 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione?

3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione has a molecular weight of 565.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 91555825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).