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

C30H29F3N6O4 — CID 71514796

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

4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 71514796) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate
• PubChem CID: 71514796
• Molecular Formula: C30H29F3N6O4
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.22
• IUPAC Name: 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate
• SMILES: Cc1c(-c2c(C(=O)OCCCCN(C)C)cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F3N6O4/c1-19-25(27(40)37(4)29(42)38(19)23-9-7-8-21(16-23)30(31,32)33)26-24(28(41)43-15-6-5-14-36(2)3)18-35-39(26)22-12-10-20(17-34)11-13-22/h7-13,16,18H,5-6,14-15H2,1-4H3
• InChIKey: LLLRTXFVPIQMMV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 115.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 71514796) is 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate.

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

The canonical SMILES for 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate is Cc1c(-c2c(C(=O)OCCCCN(C)C)cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is LLLRTXFVPIQMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-19-25(27(40)37(4)29(42)38(19)23-9-7-8-21(16-23)30(31,32)33)26-24(28(41)43-15-6-5-14-36(2)3)18-35-39(26)22-12-10-20(17-34)11-13-22/h7-13,16,18H,5-6,14-15H2,1-4H3.

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

4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 594.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 71514796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).