1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H19ClF3N3O2 — CID 46597950

About 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46597950) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 46597950
• Molecular Formula: C21H19ClF3N3O2
• Molecular Weight: 437.85 g/mol
• Exact Mass: 437.11
• IUPAC Name: 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CCOCc1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
• InChI: InChI=1S/C21H19ClF3N3O2/c1-2-30-13-15-5-3-14(4-6-15)11-26-20(29)18-12-27-28(19(18)21(23,24)25)17-9-7-16(22)8-10-17/h3-10,12H,2,11,13H2,1H3,(H,26,29)
• InChIKey: YMTLDTQXQAHZAM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46597950) is 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCOCc1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is YMTLDTQXQAHZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-2-30-13-15-5-3-14(4-6-15)11-26-20(29)18-12-27-28(19(18)21(23,24)25)17-9-7-16(22)8-10-17/h3-10,12H,2,11,13H2,1H3,(H,26,29).

What are the key properties of 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46597950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).