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

C29H28F3N5O4 — CID 91537824

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

1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione (PubChem CID 91537824) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
• PubChem CID: 91537824
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(C=Cc2cnn(Cc3ccccc3C(F)(F)F)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
• InChI: InChI=1S/C29H28F3N5O4/c1-20(2)17-36-25(26(37(40)41)27(38)35(28(36)39)15-14-21-8-4-3-5-9-21)13-12-22-16-33-34(18-22)19-23-10-6-7-11-24(23)29(30,31)32/h3-13,16,18,20H,14-15,17,19H2,1-2H3
• InChIKey: YNTLSQQTXHVSLC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 104.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.25
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 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione?

The IUPAC name of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione (CID 91537824) is 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione is CC(C)Cn1c(C=Cc2cnn(Cc3ccccc3C(F)(F)F)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O.

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

The InChIKey is YNTLSQQTXHVSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-20(2)17-36-25(26(37(40)41)27(38)35(28(36)39)15-14-21-8-4-3-5-9-21)13-12-22-16-33-34(18-22)19-23-10-6-7-11-24(23)29(30,31)32/h3-13,16,18,20H,14-15,17,19H2,1-2H3.

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

1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione has a molecular weight of 567.57 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 91537824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).