2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide

C21H19N5O2S — CID 23801690

About 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide (PubChem CID 23801690) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide
• PubChem CID: 23801690
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide
• SMILES: CC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
• InChI: InChI=1S/C21H19N5O2S/c1-13(29-21-15(12-22)10-14-6-5-9-17(14)23-21)20(28)24-18-11-19(27)26(25-18)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,25H,5-6,9H2,1H3,(H,24,28)
• InChIKey: BOZSRJMCJTVMKG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide?

The IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide (CID 23801690) is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide.

What is the SMILES notation for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide?

The canonical SMILES for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide is CC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1.

What is the InChIKey of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide?

The InChIKey is BOZSRJMCJTVMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13(29-21-15(12-22)10-14-6-5-9-17(14)23-21)20(28)24-18-11-19(27)26(25-18)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,25H,5-6,9H2,1H3,(H,24,28).

What are the key properties of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide?

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide has a molecular weight of 405.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide is sourced from PubChem (CID 23801690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).