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

C23H25Cl2N3O2 — CID 19295521

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

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (PubChem CID 19295521) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
• PubChem CID: 19295521
• Molecular Formula: C23H25Cl2N3O2
• Molecular Weight: 446.38 g/mol
• Exact Mass: 445.13
• IUPAC Name: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C)c(Cl)c3C)cc2)ccc1Cl
• InChI: InChI=1S/C23H25Cl2N3O2/c1-15-13-20(9-10-21(15)24)30-14-18-5-7-19(8-6-18)23(29)26-11-4-12-28-17(3)22(25)16(2)27-28/h5-10,13H,4,11-12,14H2,1-3H3,(H,26,29)
• InChIKey: FTCWXJKSOKZNDG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (CID 19295521) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

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

The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C)c(Cl)c3C)cc2)ccc1Cl.

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

The InChIKey is FTCWXJKSOKZNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-15-13-20(9-10-21(15)24)30-14-18-5-7-19(8-6-18)23(29)26-11-4-12-28-17(3)22(25)16(2)27-28/h5-10,13H,4,11-12,14H2,1-3H3,(H,26,29).

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

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide has a molecular weight of 446.38 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 19295521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).