(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C21H19Cl2N5O5 — CID 28839299

About (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 28839299) has the molecular formula C21H19Cl2N5O5 and a molecular weight of 492.32 g/mol. Its IUPAC name is (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
• PubChem CID: 28839299
• Molecular Formula: C21H19Cl2N5O5
• Molecular Weight: 492.32 g/mol
• Exact Mass: 491.08
• IUPAC Name: (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
• SMILES: COc1nn([C@@H](C)C(=O)N/N=C\c2ccccc2OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H19Cl2N5O5/c1-13(27-11-18(28(30)31)21(26-27)32-2)20(29)25-24-10-14-6-3-4-9-19(14)33-12-15-16(22)7-5-8-17(15)23/h3-11,13H,12H2,1-2H3,(H,25,29)/b24-10-/t13-/m0/s1
• InChIKey: JLRGSVBUYHSVOM-TYSVLMOXSA-N
• XLogP: 4.40
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.32
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

The IUPAC name of (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 28839299) is (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

What is the SMILES notation for (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

The canonical SMILES for (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn([C@@H](C)C(=O)N/N=C\c2ccccc2OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-].

What is the InChIKey of (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

The InChIKey is JLRGSVBUYHSVOM-TYSVLMOXSA-N. The full InChI is InChI=1S/C21H19Cl2N5O5/c1-13(27-11-18(28(30)31)21(26-27)32-2)20(29)25-24-10-14-6-3-4-9-19(14)33-12-15-16(22)7-5-8-17(15)23/h3-11,13H,12H2,1-2H3,(H,25,29)/b24-10-/t13-/m0/s1.

What are the key properties of (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 492.32 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 28839299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).