3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one

C24H23N3O3 — CID 135400064

About 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135400064) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
• PubChem CID: 135400064
• Molecular Formula: C24H23N3O3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.17
• IUPAC Name: 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
• SMILES: COc1ccc(C2CC(=O)C(/C=N/c3n[nH]c(C)c3-c3ccccc3)=C(O)C2)cc1
• InChI: InChI=1S/C24H23N3O3/c1-15-23(17-6-4-3-5-7-17)24(27-26-15)25-14-20-21(28)12-18(13-22(20)29)16-8-10-19(30-2)11-9-16/h3-11,14,18,28H,12-13H2,1-2H3,(H,26,27)/b25-14+
• InChIKey: AOCYWXZCQVBYEU-AFUMVMLFSA-N
• XLogP: 5.05
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?

The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one (CID 135400064) is 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one.

What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?

The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/c3n[nH]c(C)c3-c3ccccc3)=C(O)C2)cc1.

What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?

The InChIKey is AOCYWXZCQVBYEU-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-15-23(17-6-4-3-5-7-17)24(27-26-15)25-14-20-21(28)12-18(13-22(20)29)16-8-10-19(30-2)11-9-16/h3-11,14,18,28H,12-13H2,1-2H3,(H,26,27)/b25-14+.

What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one?

3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 401.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5-(4-methoxyphenyl)-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135400064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).