3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

C31H26ClN3O2 — CID 19290270

About 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (PubChem CID 19290270) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
• PubChem CID: 19290270
• Molecular Formula: C31H26ClN3O2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
• SMILES: Cc1ccc(Cl)c(OCc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c1
• InChI: InChI=1S/C31H26ClN3O2/c1-22-15-16-28(32)29(17-22)37-21-23-9-8-12-25(18-23)31(36)33-19-26-20-35(27-13-6-3-7-14-27)34-30(26)24-10-4-2-5-11-24/h2-18,20H,19,21H2,1H3,(H,33,36)
• InChIKey: UKMBWEAHBYCRBQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?

The IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (CID 19290270) is 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?

The canonical SMILES for 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is Cc1ccc(Cl)c(OCc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c1.

What is the InChIKey of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?

The InChIKey is UKMBWEAHBYCRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c1-22-15-16-28(32)29(17-22)37-21-23-9-8-12-25(18-23)31(36)33-19-26-20-35(27-13-6-3-7-14-27)34-30(26)24-10-4-2-5-11-24/h2-18,20H,19,21H2,1H3,(H,33,36).

What are the key properties of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?

3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 508.02 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19290270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).