N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide

C23H24Cl2N4O3 — CID 46804651

About N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide (PubChem CID 46804651) has the molecular formula C23H24Cl2N4O3 and a molecular weight of 475.38 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
• PubChem CID: 46804651
• Molecular Formula: C23H24Cl2N4O3
• Molecular Weight: 475.38 g/mol
• Exact Mass: 474.12
• IUPAC Name: N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
• SMILES: COc1cc(C(=O)N/N=C/c2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)ccc1OC(C)C
• InChI: InChI=1S/C23H24Cl2N4O3/c1-14(2)32-20-10-7-17(11-21(20)31-4)23(30)27-26-12-19-15(3)28-29(22(19)25)13-16-5-8-18(24)9-6-16/h5-12,14H,13H2,1-4H3,(H,27,30)/b26-12+
• InChIKey: KQNXLDDQKUSXLE-RPPGKUMJSA-N
• XLogP: 5.11
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?

The IUPAC name of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide (CID 46804651) is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide is COc1cc(C(=O)N/N=C/c2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)ccc1OC(C)C.

What is the InChIKey of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?

The InChIKey is KQNXLDDQKUSXLE-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3/c1-14(2)32-20-10-7-17(11-21(20)31-4)23(30)27-26-12-19-15(3)28-29(22(19)25)13-16-5-8-18(24)9-6-16/h5-12,14H,13H2,1-4H3,(H,27,30)/b26-12+.

What are the key properties of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide has a molecular weight of 475.38 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide is sourced from PubChem (CID 46804651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).