N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide

C21H25ClF3N3O3 — CID 19323952

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide (PubChem CID 19323952) has the molecular formula C21H25ClF3N3O3 and a molecular weight of 459.90 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide
• PubChem CID: 19323952
• Molecular Formula: C21H25ClF3N3O3
• Molecular Weight: 459.90 g/mol
• Exact Mass: 459.15
• IUPAC Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1OCC
• InChI: InChI=1S/C21H25ClF3N3O3/c1-3-30-15-9-8-14(12-16(15)31-4-2)20(29)26-10-5-11-28-18(13-6-7-13)17(22)19(27-28)21(23,24)25/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,29)
• InChIKey: VEGCPCLLQVVZAN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.90
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide?

The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide (CID 19323952) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide.

What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide?

The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1OCC.

What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide?

The InChIKey is VEGCPCLLQVVZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O3/c1-3-30-15-9-8-14(12-16(15)31-4-2)20(29)26-10-5-11-28-18(13-6-7-13)17(22)19(27-28)21(23,24)25/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,29).

What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide?

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide has a molecular weight of 459.90 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 19323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).