N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide

C29H28ClN5O5 — CID 3366034

About N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide

N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide (PubChem CID 3366034) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide.

Molecular Properties

• Compound Name: N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide
• PubChem CID: 3366034
• Molecular Formula: C29H28ClN5O5
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.18
• IUPAC Name: N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide
• SMILES: CCOc1cc(C=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C29H28ClN5O5/c1-4-39-25-16-20(13-14-24(25)40-18-21-9-8-10-22(30)15-21)17-31-33-28(37)27(36)32-26-19(2)34(3)35(29(26)38)23-11-6-5-7-12-23/h5-17H,4,18H2,1-3H3,(H,32,36)(H,33,37)
• InChIKey: VUNXHYFQQZAINM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

The IUPAC name of N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide (CID 3366034) is N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide.

What is the SMILES notation for N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

The canonical SMILES for N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

The InChIKey is VUNXHYFQQZAINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/c1-4-39-25-16-20(13-14-24(25)40-18-21-9-8-10-22(30)15-21)17-31-33-28(37)27(36)32-26-19(2)34(3)35(29(26)38)23-11-6-5-7-12-23/h5-17H,4,18H2,1-3H3,(H,32,36)(H,33,37).

What are the key properties of N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide has a molecular weight of 562.03 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide is sourced from PubChem (CID 3366034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).