methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate

C25H18F3N5O4 — CID 123749567

About methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate

methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate (PubChem CID 123749567) has the molecular formula C25H18F3N5O4 and a molecular weight of 509.44 g/mol. Its IUPAC name is methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate
• PubChem CID: 123749567
• Molecular Formula: C25H18F3N5O4
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.13
• IUPAC Name: methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate
• SMILES: [C-]#[N+]c1ccc(-n2ncc(C(=O)OC)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C25H18F3N5O4/c1-14-20(21-19(23(35)37-4)13-30-33(21)17-10-8-16(29-2)9-11-17)22(34)31(3)24(36)32(14)18-7-5-6-15(12-18)25(26,27)28/h5-13H,1,3-4H3
• InChIKey: KIGFRHFNQQZETG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate (CID 123749567) is methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate is [C-]#[N+]c1ccc(-n2ncc(C(=O)OC)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate?

The InChIKey is KIGFRHFNQQZETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O4/c1-14-20(21-19(23(35)37-4)13-30-33(21)17-10-8-16(29-2)9-11-17)22(34)31(3)24(36)32(14)18-7-5-6-15(12-18)25(26,27)28/h5-13H,1,3-4H3.

What are the key properties of methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate?

methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate has a molecular weight of 509.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 123749567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).