2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide

C31H25N5O2S — CID 23998212

About 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide (PubChem CID 23998212) has the molecular formula C31H25N5O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
• PubChem CID: 23998212
• Molecular Formula: C31H25N5O2S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
• SMILES: CCC(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
• InChI: InChI=1S/C31H25N5O2S/c1-2-27(30(38)34-28-19-29(37)36(35-28)23-16-10-5-11-17-23)39-31-25(20-32)24(21-12-6-3-7-13-21)18-26(33-31)22-14-8-4-9-15-22/h3-19,27,35H,2H2,1H3,(H,34,38)
• InChIKey: ZJMHELIVBLJPNO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?

The IUPAC name of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide (CID 23998212) is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide.

What is the SMILES notation for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?

The canonical SMILES for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide is CCC(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1.

What is the InChIKey of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?

The InChIKey is ZJMHELIVBLJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2S/c1-2-27(30(38)34-28-19-29(37)36(35-28)23-16-10-5-11-17-23)39-31-25(20-32)24(21-12-6-3-7-13-21)18-26(33-31)22-14-8-4-9-15-22/h3-19,27,35H,2H2,1H3,(H,34,38).

What are the key properties of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide has a molecular weight of 531.64 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide is sourced from PubChem (CID 23998212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).