N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide

C21H16Cl2F3N3O3 — CID 142428958

About N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide

N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide (PubChem CID 142428958) has the molecular formula C21H16Cl2F3N3O3 and a molecular weight of 486.28 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
• PubChem CID: 142428958
• Molecular Formula: C21H16Cl2F3N3O3
• Molecular Weight: 486.28 g/mol
• Exact Mass: 485.05
• IUPAC Name: N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2CCl)OCO3)c1
• InChI: InChI=1S/C21H16Cl2F3N3O3/c1-11-17(23)19(21(24,25)26)27-29(11)13-5-3-4-12(8-13)20(30)28(2)15-6-7-16-18(14(15)9-22)32-10-31-16/h3-8H,9-10H2,1-2H3
• InChIKey: IRDLEPFVQAQINF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.28
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?

The IUPAC name of N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide (CID 142428958) is N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide.

What is the SMILES notation for N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?

The canonical SMILES for N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide is Cc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2CCl)OCO3)c1.

What is the InChIKey of N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?

The InChIKey is IRDLEPFVQAQINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O3/c1-11-17(23)19(21(24,25)26)27-29(11)13-5-3-4-12(8-13)20(30)28(2)15-6-7-16-18(14(15)9-22)32-10-31-16/h3-8H,9-10H2,1-2H3.

What are the key properties of N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?

N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide has a molecular weight of 486.28 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide is sourced from PubChem (CID 142428958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).