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

IUPAC2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=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)
InChIKeyBOZSRJMCJTVMKG-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.04
Rot. Bonds5

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 Name2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide
PubChem CID23801690
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=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)
InChIKeyBOZSRJMCJTVMKG-UHFFFAOYSA-N
XLogP3.04
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).