6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H17F3N6O2 — CID 138573165

About 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138573165) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 138573165
• Molecular Formula: C22H17F3N6O2
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.14
• IUPAC Name: 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: C#C/C=C(/OC)c1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)nn1C
• InChI: InChI=1S/C22H17F3N6O2/c1-5-9-14(33-4)19-27-18(29-30(19)3)15-12(2)26-20-16(13-10-7-6-8-11-13)17(22(23,24)25)28-31(20)21(15)32/h1,6-11,28H,2-4H3/b14-9+
• InChIKey: YOKXRHVQBVYDKV-NTEUORMPSA-N
• XLogP: 3.43
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138573165) is 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is C#C/C=C(/OC)c1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)nn1C.

What is the InChIKey of 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is YOKXRHVQBVYDKV-NTEUORMPSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-5-9-14(33-4)19-27-18(29-30(19)3)15-12(2)26-20-16(13-10-7-6-8-11-13)17(22(23,24)25)28-31(20)21(15)32/h1,6-11,28H,2-4H3/b14-9+.

What are the key properties of 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 454.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138573165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).