4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

C20H18ClN5O5 — CID 110512559

About 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (PubChem CID 110512559) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
• PubChem CID: 110512559
• Molecular Formula: C20H18ClN5O5
• Molecular Weight: 443.85 g/mol
• Exact Mass: 443.10
• IUPAC Name: 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
• SMILES: CCOc1cc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc([N+](=O)[O-])c1OC
• InChI: InChI=1S/C20H18ClN5O5/c1-3-31-17-10-13(9-16(26(28)29)19(17)30-2)11-22-24-15-12-23-25(20(27)18(15)21)14-7-5-4-6-8-14/h4-12,24H,3H2,1-2H3/b22-11-
• InChIKey: MSIGOFXMPXQVJM-JJFYIABZSA-N
• XLogP: 3.65
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.85
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

The IUPAC name of 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (CID 110512559) is 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

The canonical SMILES for 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is CCOc1cc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc([N+](=O)[O-])c1OC.

What is the InChIKey of 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

The InChIKey is MSIGOFXMPXQVJM-JJFYIABZSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-3-31-17-10-13(9-16(26(28)29)19(17)30-2)11-22-24-15-12-23-25(20(27)18(15)21)14-7-5-4-6-8-14/h4-12,24H,3H2,1-2H3/b22-11-.

What are the key properties of 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one has a molecular weight of 443.85 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 110512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).