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

C22H22Cl2FN3O3 — CID 19396593

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

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide (PubChem CID 19396593) has the molecular formula C22H22Cl2FN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide
• PubChem CID: 19396593
• Molecular Formula: C22H22Cl2FN3O3
• Molecular Weight: 466.34 g/mol
• Exact Mass: 465.10
• IUPAC Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide
• SMILES: CCOc1ccc(CC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)cc1OCC
• InChI: InChI=1S/C22H22Cl2FN3O3/c1-3-30-19-9-8-14(10-20(19)31-4-2)11-21(29)26-22-17(24)13-28(27-22)12-15-16(23)6-5-7-18(15)25/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,27,29)
• InChIKey: WGLYPEWTDGDSHJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.34
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide (CID 19396593) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide.

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

The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide is CCOc1ccc(CC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)cc1OCC.

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

The InChIKey is WGLYPEWTDGDSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O3/c1-3-30-19-9-8-14(10-20(19)31-4-2)11-21(29)26-22-17(24)13-28(27-22)12-15-16(23)6-5-7-18(15)25/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,27,29).

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

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide has a molecular weight of 466.34 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide is sourced from PubChem (CID 19396593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).