3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H18ClF3N4O — CID 155346658

About 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155346658) has the molecular formula C25H18ClF3N4O and a molecular weight of 482.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 155346658
• Molecular Formula: C25H18ClF3N4O
• Molecular Weight: 482.89 g/mol
• Exact Mass: 482.11
• IUPAC Name: 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: C=C/C(=C\N=C\C)c1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
• InChI: InChI=1S/C25H18ClF3N4O/c1-3-15(14-30-4-2)16-5-7-17(8-6-16)20-13-21(34)33-24(31-20)22(23(32-33)25(27,28)29)18-9-11-19(26)12-10-18/h3-14,32H,1H2,2H3/b15-14+,30-4+
• InChIKey: GGFTVMAMJWZYHN-ACPXXZDASA-N
• XLogP: 6.65
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.89
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155346658) is 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=C/C(=C\N=C\C)c1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is GGFTVMAMJWZYHN-ACPXXZDASA-N. The full InChI is InChI=1S/C25H18ClF3N4O/c1-3-15(14-30-4-2)16-5-7-17(8-6-16)20-13-21(34)33-24(31-20)22(23(32-33)25(27,28)29)18-9-11-19(26)12-10-18/h3-14,32H,1H2,2H3/b15-14+,30-4+.

What are the key properties of 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 482.89 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155346658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).