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

C23H23ClN4O — CID 129282235

IUPAC6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(-c3nc(Cl)ccc3-c3cnn(CC4CCCC4)c3)cc2C1=O
InChIInChI=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
InChIKeyUJAYQNIBZRZNNG-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.04
Rot. Bonds4

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 Name6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
PubChem CID129282235
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(-c3nc(Cl)ccc3-c3cnn(CC4CCCC4)c3)cc2C1=O
InChIInChI=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
InChIKeyUJAYQNIBZRZNNG-UHFFFAOYSA-N
XLogP5.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).