4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide

C27H27N3O3 — CID 19410222

About 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide

4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19410222) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19410222
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: COc1cccc(Cn2cc(NC(=O)c3ccc(COc4c(C)cccc4C)cc3)cn2)c1
• InChI: InChI=1S/C27H27N3O3/c1-19-6-4-7-20(2)26(19)33-18-21-10-12-23(13-11-21)27(31)29-24-15-28-30(17-24)16-22-8-5-9-25(14-22)32-3/h4-15,17H,16,18H2,1-3H3,(H,29,31)
• InChIKey: IBGJAOIVTSTQPC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide (CID 19410222) is 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide is COc1cccc(Cn2cc(NC(=O)c3ccc(COc4c(C)cccc4C)cc3)cn2)c1.

What is the InChIKey of 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is IBGJAOIVTSTQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-6-4-7-20(2)26(19)33-18-21-10-12-23(13-11-21)27(31)29-24-15-28-30(17-24)16-22-8-5-9-25(14-22)32-3/h4-15,17H,16,18H2,1-3H3,(H,29,31).

What are the key properties of 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide?

4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 441.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19410222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).