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

C26H23ClFN3O2 — CID 19402777

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

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide (PubChem CID 19402777) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
• PubChem CID: 19402777
• Molecular Formula: C26H23ClFN3O2
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.15
• IUPAC Name: N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
• SMILES: Cc1cccc(C)c1OCc1ccc(C(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)cc1
• InChI: InChI=1S/C26H23ClFN3O2/c1-17-5-3-6-18(2)24(17)33-16-19-9-11-21(12-10-19)26(32)29-25-23(27)15-31(30-25)14-20-7-4-8-22(28)13-20/h3-13,15H,14,16H2,1-2H3,(H,29,30,32)
• InChIKey: YPRZHBQDSKWHIG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide (CID 19402777) is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide.

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

The canonical SMILES for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide is Cc1cccc(C)c1OCc1ccc(C(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)cc1.

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

The InChIKey is YPRZHBQDSKWHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-17-5-3-6-18(2)24(17)33-16-19-9-11-21(12-10-19)26(32)29-25-23(27)15-31(30-25)14-20-7-4-8-22(28)13-20/h3-13,15H,14,16H2,1-2H3,(H,29,30,32).

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

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide has a molecular weight of 463.94 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19402777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).