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

C22H17BrF3N5O — CID 129281365

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

(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 129281365) has the molecular formula C22H17BrF3N5O and a molecular weight of 504.31 g/mol. Its IUPAC name is (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 129281365
• Molecular Formula: C22H17BrF3N5O
• Molecular Weight: 504.31 g/mol
• Exact Mass: 503.06
• IUPAC Name: (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: C[C@H]1CN(c2ccc(C(F)(F)F)c(CBr)c2)C(=O)c2c(C#Cc3ccc(N)nc3)cnn21
• InChI: InChI=1S/C22H17BrF3N5O/c1-13-12-30(17-5-6-18(22(24,25)26)16(8-17)9-23)21(32)20-15(11-29-31(13)20)4-2-14-3-7-19(27)28-10-14/h3,5-8,10-11,13H,9,12H2,1H3,(H2,27,28)/t13-/m0/s1
• InChIKey: MIZFVHFZLAHCQM-ZDUSSCGKSA-N
• XLogP: 4.40
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.31
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 129281365) is (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

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

The canonical SMILES for (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(C(F)(F)F)c(CBr)c2)C(=O)c2c(C#Cc3ccc(N)nc3)cnn21.

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

The InChIKey is MIZFVHFZLAHCQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17BrF3N5O/c1-13-12-30(17-5-6-18(22(24,25)26)16(8-17)9-23)21(32)20-15(11-29-31(13)20)4-2-14-3-7-19(27)28-10-14/h3,5-8,10-11,13H,9,12H2,1H3,(H2,27,28)/t13-/m0/s1.

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

(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 504.31 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 129281365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).