6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one

C23H23ClN4O — CID 129282235

About 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one

6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one (PubChem CID 129282235) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
• PubChem CID: 129282235
• Molecular Formula: C23H23ClN4O
• Molecular Weight: 406.92 g/mol
• Exact Mass: 406.16
• IUPAC Name: 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
• SMILES: CN1Cc2ccc(-c3nc(Cl)ccc3-c3cnn(CC4CCCC4)c3)cc2C1=O
• InChI: InChI=1S/C23H23ClN4O/c1-27-13-17-7-6-16(10-20(17)23(27)29)22-19(8-9-21(24)26-22)18-11-25-28(14-18)12-15-4-2-3-5-15/h6-11,14-15H,2-5,12-13H2,1H3
• InChIKey: UJAYQNIBZRZNNG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.92
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one (CID 129282235) is 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one is CN1Cc2ccc(-c3nc(Cl)ccc3-c3cnn(CC4CCCC4)c3)cc2C1=O.

What is the InChIKey of 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one?

The InChIKey is UJAYQNIBZRZNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-27-13-17-7-6-16(10-20(17)23(27)29)22-19(8-9-21(24)26-22)18-11-25-28(14-18)12-15-4-2-3-5-15/h6-11,14-15H,2-5,12-13H2,1H3.

What are the key properties of 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one?

6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 406.92 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 129282235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).