(7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C21H19Cl2N5OS — CID 158389892

About (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 158389892) has the molecular formula C21H19Cl2N5OS and a molecular weight of 460.39 g/mol. Its IUPAC name is (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

• Compound Name: (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
• PubChem CID: 158389892
• Molecular Formula: C21H19Cl2N5OS
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.07
• IUPAC Name: (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
• SMILES: CNc1ccc(C#Cc2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)cn1.S
• InChI: InChI=1S/C21H17Cl2N5O.H2S/c1-13-12-27(16-6-7-17(22)18(23)9-16)21(29)20-15(11-26-28(13)20)5-3-14-4-8-19(24-2)25-10-14;/h4,6-11,13H,12H2,1-2H3,(H,24,25);1H2/t13-;/m0./s1
• InChIKey: GWVCBOIGOKXCDA-ZOWNYOTGSA-N
• XLogP: 4.36
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 158389892) is (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

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

The canonical SMILES for (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is CNc1ccc(C#Cc2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)cn1.S.

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

The InChIKey is GWVCBOIGOKXCDA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H17Cl2N5O.H2S/c1-13-12-27(16-6-7-17(22)18(23)9-16)21(29)20-15(11-26-28(13)20)5-3-14-4-8-19(24-2)25-10-14;/h4,6-11,13H,12H2,1-2H3,(H,24,25);1H2/t13-;/m0./s1.

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

(7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 460.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-5-(3,4-dichlorophenyl)-7-methyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 158389892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).