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

C25H27N5O2 — CID 19340160

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

4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19340160) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19340160
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
• SMILES: CCn1cc(Cn2cc(NC(=O)c3ccc(COc4c(C)cccc4C)cc3)cn2)cn1
• InChI: InChI=1S/C25H27N5O2/c1-4-29-14-21(12-26-29)15-30-16-23(13-27-30)28-25(31)22-10-8-20(9-11-22)17-32-24-18(2)6-5-7-19(24)3/h5-14,16H,4,15,17H2,1-3H3,(H,28,31)
• InChIKey: VSHNGDVOAQHJET-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (CID 19340160) is 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is CCn1cc(Cn2cc(NC(=O)c3ccc(COc4c(C)cccc4C)cc3)cn2)cn1.

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

The InChIKey is VSHNGDVOAQHJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-4-29-14-21(12-26-29)15-30-16-23(13-27-30)28-25(31)22-10-8-20(9-11-22)17-32-24-18(2)6-5-7-19(24)3/h5-14,16H,4,15,17H2,1-3H3,(H,28,31).

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

4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).