(7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C22H20F4N4O2S — CID 159136180

About (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 159136180) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

• Compound Name: (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
• PubChem CID: 159136180
• Molecular Formula: C22H20F4N4O2S
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.12
• IUPAC Name: (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
• SMILES: Cc1cc(N2C[C@H](C)n3ncc(CC(=O)c4cncc(F)c4)c3C2=O)ccc1C(F)(F)F.S
• InChI: InChI=1S/C22H18F4N4O2.H2S/c1-12-5-17(3-4-18(12)22(24,25)26)29-11-13(2)30-20(21(29)32)15(9-28-30)7-19(31)14-6-16(23)10-27-8-14;/h3-6,8-10,13H,7,11H2,1-2H3;1H2/t13-;/m0./s1
• InChIKey: KHNFVHXUKPYCLA-ZOWNYOTGSA-N
• XLogP: 4.50
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 159136180) is (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

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

The canonical SMILES for (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is Cc1cc(N2C[C@H](C)n3ncc(CC(=O)c4cncc(F)c4)c3C2=O)ccc1C(F)(F)F.S.

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

The InChIKey is KHNFVHXUKPYCLA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H18F4N4O2.H2S/c1-12-5-17(3-4-18(12)22(24,25)26)29-11-13(2)30-20(21(29)32)15(9-28-30)7-19(31)14-6-16(23)10-27-8-14;/h3-6,8-10,13H,7,11H2,1-2H3;1H2/t13-;/m0./s1.

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

(7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 480.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 159136180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).