(7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane

C22H21F3N4O4S2 — CID 159874290

About (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane

(7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (PubChem CID 159874290) has the molecular formula C22H21F3N4O4S2 and a molecular weight of 526.56 g/mol. Its IUPAC name is (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
• PubChem CID: 159874290
• Molecular Formula: C22H21F3N4O4S2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.10
• IUPAC Name: (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
• SMILES: C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cnn21.S
• InChI: InChI=1S/C22H19F3N4O4S.H2S/c1-13-12-28(16-7-3-14(4-8-16)22(23,24)25)21(31)19-18(11-26-29(13)19)20(30)27-15-5-9-17(10-6-15)34(2,32)33;/h3-11,13H,12H2,1-2H3,(H,27,30);1H2/t13-;/m0./s1
• InChIKey: NSRYZKFUYZYNIQ-ZOWNYOTGSA-N
• XLogP: 3.89
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?

The IUPAC name of (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (CID 159874290) is (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane.

What is the SMILES notation for (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?

The canonical SMILES for (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cnn21.S.

What is the InChIKey of (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?

The InChIKey is NSRYZKFUYZYNIQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H19F3N4O4S.H2S/c1-13-12-28(16-7-3-14(4-8-16)22(23,24)25)21(31)19-18(11-26-29(13)19)20(30)27-15-5-9-17(10-6-15)34(2,32)33;/h3-11,13H,12H2,1-2H3,(H,27,30);1H2/t13-;/m0./s1.

What are the key properties of (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?

(7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane has a molecular weight of 526.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is sourced from PubChem (CID 159874290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).