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

C33H22F9N5O4 — CID 90970202

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

5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione (PubChem CID 90970202) has the molecular formula C33H22F9N5O4 and a molecular weight of 723.55 g/mol. Its IUPAC name is 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
• PubChem CID: 90970202
• Molecular Formula: C33H22F9N5O4
• Molecular Weight: 723.55 g/mol
• Exact Mass: 723.15
• IUPAC Name: 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-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(Cc2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H22F9N5O4/c34-31(35,36)24-10-5-20(6-11-24)17-45-27(14-9-22-15-43-44(16-22)19-23-3-1-2-4-26(23)33(40,41)42)28(47(50)51)29(48)46(30(45)49)18-21-7-12-25(13-8-21)32(37,38)39/h1-16H,17-19H2
• InChIKey: QAFMDJBROOEYLT-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 104.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.55
LogP ≤ 5	7.49
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 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione?

The IUPAC name of 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione (CID 90970202) is 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-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(Cc2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is QAFMDJBROOEYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F9N5O4/c34-31(35,36)24-10-5-20(6-11-24)17-45-27(14-9-22-15-43-44(16-22)19-23-3-1-2-4-26(23)33(40,41)42)28(47(50)51)29(48)46(30(45)49)18-21-7-12-25(13-8-21)32(37,38)39/h1-16H,17-19H2.

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

5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione has a molecular weight of 723.55 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90970202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).