(2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C25H27ClN6O6 — CID 40738270

About (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

(2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 40738270) has the molecular formula C25H27ClN6O6 and a molecular weight of 542.98 g/mol. Its IUPAC name is (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
• PubChem CID: 40738270
• Molecular Formula: C25H27ClN6O6
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.17
• IUPAC Name: (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
• SMILES: COc1nn([C@H](C)C(=O)N/N=C(/C)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H27ClN6O6/c1-14-12-19(26)8-11-22(14)38-17(4)24(34)27-20-9-6-18(7-10-20)15(2)28-29-23(33)16(3)31-13-21(32(35)36)25(30-31)37-5/h6-13,16-17H,1-5H3,(H,27,34)(H,29,33)/b28-15-/t16-,17+/m1/s1
• InChIKey: DTNIPQLEPSAJEX-NFIKNSFZSA-N
• XLogP: 4.27
• TPSA: 149.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
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 (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

The IUPAC name of (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 40738270) is (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

What is the SMILES notation for (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

The canonical SMILES for (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn([C@H](C)C(=O)N/N=C(/C)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)cc1[N+](=O)[O-].

What is the InChIKey of (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

The InChIKey is DTNIPQLEPSAJEX-NFIKNSFZSA-N. The full InChI is InChI=1S/C25H27ClN6O6/c1-14-12-19(26)8-11-22(14)38-17(4)24(34)27-20-9-6-18(7-10-20)15(2)28-29-23(33)16(3)31-13-21(32(35)36)25(30-31)37-5/h6-13,16-17H,1-5H3,(H,27,34)(H,29,33)/b28-15-/t16-,17+/m1/s1.

What are the key properties of (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?

(2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 542.98 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 40738270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).