(7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane

C22H26F3N5OS — CID 161344338

About (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane

(7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane (PubChem CID 161344338) has the molecular formula C22H26F3N5OS and a molecular weight of 465.55 g/mol. Its IUPAC name is (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane.

Molecular Properties

• Compound Name: (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane
• PubChem CID: 161344338
• Molecular Formula: C22H26F3N5OS
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.18
• IUPAC Name: (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane
• SMILES: C.C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3cnc(C4CCC4)[nH]3)cnn21.S
• InChI: InChI=1S/C21H20F3N5O.CH4.H2S/c1-12-11-28(15-7-5-14(6-8-15)21(22,23)24)20(30)18-16(9-26-29(12)18)17-10-25-19(27-17)13-3-2-4-13;;/h5-10,12-13H,2-4,11H2,1H3,(H,25,27);1H4;1H2/t12-;;/m0../s1
• InChIKey: VNCCONOOMLNXKE-LTCKWSDVSA-N
• XLogP: 5.53
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

The IUPAC name of (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane (CID 161344338) is (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane.

What is the SMILES notation for (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

The canonical SMILES for (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane is C.C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3cnc(C4CCC4)[nH]3)cnn21.S.

What is the InChIKey of (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

The InChIKey is VNCCONOOMLNXKE-LTCKWSDVSA-N. The full InChI is InChI=1S/C21H20F3N5O.CH4.H2S/c1-12-11-28(15-7-5-14(6-8-15)21(22,23)24)20(30)18-16(9-26-29(12)18)17-10-25-19(27-17)13-3-2-4-13;;/h5-10,12-13H,2-4,11H2,1H3,(H,25,27);1H4;1H2/t12-;;/m0../s1.

What are the key properties of (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane?

(7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane has a molecular weight of 465.55 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(2-cyclobutyl-1H-imidazol-5-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;methane;sulfane is sourced from PubChem (CID 161344338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).