N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

C20H23Cl2N3O3 — CID 85484852

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 85484852) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 85484852
• Molecular Formula: C20H23Cl2N3O3
• Molecular Weight: 424.33 g/mol
• Exact Mass: 423.11
• IUPAC Name: N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
• SMILES: Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)Nc1cc2c(cc1Cl)OCCCO2
• InChI: InChI=1S/C20H23Cl2N3O3/c1-12(2)11-25-20(22)14(13(3)24-25)5-6-19(26)23-16-10-18-17(9-15(16)21)27-7-4-8-28-18/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,23,26)
• InChIKey: DCTLCHOPLPMBMX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (CID 85484852) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)Nc1cc2c(cc1Cl)OCCCO2.

What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is DCTLCHOPLPMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-12(2)11-25-20(22)14(13(3)24-25)5-6-19(26)23-16-10-18-17(9-15(16)21)27-7-4-8-28-18/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,23,26).

What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 424.33 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 85484852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).