3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide

C20H23Cl2N3O3 — CID 78829082

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide (PubChem CID 78829082) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
• PubChem CID: 78829082
• Molecular Formula: C20H23Cl2N3O3
• Molecular Weight: 424.33 g/mol
• Exact Mass: 423.11
• IUPAC Name: 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
• SMILES: CCCCn1nc(C)c(C=CC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1Cl
• InChI: InChI=1S/C20H23Cl2N3O3/c1-3-4-8-25-20(22)14(13(2)24-25)6-7-19(26)23-16-12-18-17(11-15(16)21)27-9-5-10-28-18/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,26)
• InChIKey: BGXFWKVTLSWKSC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	5.11
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 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide?

The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide (CID 78829082) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide.

What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide?

The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide is CCCCn1nc(C)c(C=CC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1Cl.

What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide?

The InChIKey is BGXFWKVTLSWKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-3-4-8-25-20(22)14(13(2)24-25)6-7-19(26)23-16-12-18-17(11-15(16)21)27-9-5-10-28-18/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,26).

What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide?

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide has a molecular weight of 424.33 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide is sourced from PubChem (CID 78829082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).