1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one

C23H19BrF5N5O2 — CID 123587984

About 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one

1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one (PubChem CID 123587984) has the molecular formula C23H19BrF5N5O2 and a molecular weight of 572.33 g/mol. Its IUPAC name is 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one.

Molecular Properties

• Compound Name: 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one
• PubChem CID: 123587984
• Molecular Formula: C23H19BrF5N5O2
• Molecular Weight: 572.33 g/mol
• Exact Mass: 571.06
• IUPAC Name: 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one
• SMILES: C=C(C=CC(=CC)c1cnnn1-c1cc(Br)ccc1-c1cc(C(F)(F)C(C)=O)nn1C)OC(F)(F)F
• InChI: InChI=1S/C23H19BrF5N5O2/c1-5-15(7-6-13(2)36-23(27,28)29)20-12-30-32-34(20)19-10-16(24)8-9-17(19)18-11-21(31-33(18)4)22(25,26)14(3)35/h5-12H,2H2,1,3-4H3
• InChIKey: BHZJKMKOBQKGEA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.33
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one?

The IUPAC name of 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one (CID 123587984) is 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one.

What is the SMILES notation for 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one?

The canonical SMILES for 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one is C=C(C=CC(=CC)c1cnnn1-c1cc(Br)ccc1-c1cc(C(F)(F)C(C)=O)nn1C)OC(F)(F)F.

What is the InChIKey of 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one?

The InChIKey is BHZJKMKOBQKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF5N5O2/c1-5-15(7-6-13(2)36-23(27,28)29)20-12-30-32-34(20)19-10-16(24)8-9-17(19)18-11-21(31-33(18)4)22(25,26)14(3)35/h5-12H,2H2,1,3-4H3.

What are the key properties of 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one?

1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one has a molecular weight of 572.33 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 123587984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).