(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one

C20H20ClN5O — CID 162784532

About (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one

(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one (PubChem CID 162784532) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one.

Molecular Properties

• Compound Name: (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
• PubChem CID: 162784532
• Molecular Formula: C20H20ClN5O
• Molecular Weight: 381.87 g/mol
• Exact Mass: 381.14
• IUPAC Name: (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
• SMILES: O=C1[C@@H](Cc2ccc(Cl)nc2)CCCCN1c1cc(-c2ccncc2)[nH]n1
• InChI: InChI=1S/C20H20ClN5O/c21-18-5-4-14(13-23-18)11-16-3-1-2-10-26(20(16)27)19-12-17(24-25-19)15-6-8-22-9-7-15/h4-9,12-13,16H,1-3,10-11H2,(H,24,25)/t16-/m1/s1
• InChIKey: LNSSYQVPJIBAIH-MRXNPFEDSA-N
• XLogP: 3.90
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.87
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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 (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one?

The IUPAC name of (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one (CID 162784532) is (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one.

What is the SMILES notation for (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one?

The canonical SMILES for (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one is O=C1[C@@H](Cc2ccc(Cl)nc2)CCCCN1c1cc(-c2ccncc2)[nH]n1.

What is the InChIKey of (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one?

The InChIKey is LNSSYQVPJIBAIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-18-5-4-14(13-23-18)11-16-3-1-2-10-26(20(16)27)19-12-17(24-25-19)15-6-8-22-9-7-15/h4-9,12-13,16H,1-3,10-11H2,(H,24,25)/t16-/m1/s1.

What are the key properties of (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one?

(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one has a molecular weight of 381.87 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one is sourced from PubChem (CID 162784532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).