1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride

C19H19Cl3N4O3 — CID 141397302

About 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride

1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride (PubChem CID 141397302) has the molecular formula C19H19Cl3N4O3 and a molecular weight of 457.75 g/mol. Its IUPAC name is 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride
• PubChem CID: 141397302
• Molecular Formula: C19H19Cl3N4O3
• Molecular Weight: 457.75 g/mol
• Exact Mass: 456.05
• IUPAC Name: 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride
• SMILES: Cl.O=C1CC(c2cccn(C3CNCCOC3c3ccc(Cl)c(Cl)c3)c2=O)=NN1
• InChI: InChI=1S/C19H18Cl2N4O3.ClH/c20-13-4-3-11(8-14(13)21)18-16(10-22-5-7-28-18)25-6-1-2-12(19(25)27)15-9-17(26)24-23-15;/h1-4,6,8,16,18,22H,5,7,9-10H2,(H,24,26);1H
• InChIKey: HBTXWZPTUHROBL-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride?

The IUPAC name of 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride (CID 141397302) is 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride.

What is the SMILES notation for 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride?

The canonical SMILES for 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride is Cl.O=C1CC(c2cccn(C3CNCCOC3c3ccc(Cl)c(Cl)c3)c2=O)=NN1.

What is the InChIKey of 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride?

The InChIKey is HBTXWZPTUHROBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3.ClH/c20-13-4-3-11(8-14(13)21)18-16(10-22-5-7-28-18)25-6-1-2-12(19(25)27)15-9-17(26)24-23-15;/h1-4,6,8,16,18,22H,5,7,9-10H2,(H,24,26);1H.

What are the key properties of 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride?

1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride has a molecular weight of 457.75 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 141397302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).