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

C21H20F3N5O2S — CID 159328172

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

(7S)-7-methyl-N-(4-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (PubChem CID 159328172) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is (7S)-7-methyl-N-(4-methyl-3-pyridinyl)-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-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
• PubChem CID: 159328172
• Molecular Formula: C21H20F3N5O2S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.13
• IUPAC Name: (7S)-7-methyl-N-(4-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
• SMILES: Cc1ccncc1NC(=O)c1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C.S
• InChI: InChI=1S/C21H18F3N5O2.H2S/c1-12-7-8-25-10-17(12)27-19(30)16-9-26-29-13(2)11-28(20(31)18(16)29)15-5-3-14(4-6-15)21(22,23)24;/h3-10,13H,11H2,1-2H3,(H,27,30);1H2/t13-;/m0./s1
• InChIKey: LEQFAVZORVZZPI-ZOWNYOTGSA-N
• XLogP: 4.19
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-N-(4-methyl-3-pyridinyl)-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-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (CID 159328172) is (7S)-7-methyl-N-(4-methyl-3-pyridinyl)-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-methyl-3-pyridinyl)-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-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is Cc1ccncc1NC(=O)c1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C.S.

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

The InChIKey is LEQFAVZORVZZPI-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H18F3N5O2.H2S/c1-12-7-8-25-10-17(12)27-19(30)16-9-26-29-13(2)11-28(20(31)18(16)29)15-5-3-14(4-6-15)21(22,23)24;/h3-10,13H,11H2,1-2H3,(H,27,30);1H2/t13-;/m0./s1.

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

(7S)-7-methyl-N-(4-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane has a molecular weight of 463.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-N-(4-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is sourced from PubChem (CID 159328172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).