3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C22H21F3N6O — CID 126538564

About 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 126538564) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 126538564
• Molecular Formula: C22H21F3N6O
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.17
• IUPAC Name: 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: CC1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C3CN(c4cccc(N)n4)C3)cnn21
• InChI: InChI=1S/C22H21F3N6O/c1-13-10-30(16-7-5-15(6-8-16)22(23,24)25)21(32)20-17(9-27-31(13)20)14-11-29(12-14)19-4-2-3-18(26)28-19/h2-9,13-14H,10-12H2,1H3,(H2,26,28)
• InChIKey: HZEXRJQAZYLFLE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 126538564) is 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CC1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C3CN(c4cccc(N)n4)C3)cnn21.

What is the InChIKey of 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is HZEXRJQAZYLFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13-10-30(16-7-5-15(6-8-16)22(23,24)25)21(32)20-17(9-27-31(13)20)14-11-29(12-14)19-4-2-3-18(26)28-19/h2-9,13-14H,10-12H2,1H3,(H2,26,28).

What are the key properties of 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 442.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-amino-2-pyridinyl)azetidin-3-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 126538564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).