N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide

C23H22Cl2F3N3O3 — CID 19325988

About N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide (PubChem CID 19325988) has the molecular formula C23H22Cl2F3N3O3 and a molecular weight of 516.35 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
• PubChem CID: 19325988
• Molecular Formula: C23H22Cl2F3N3O3
• Molecular Weight: 516.35 g/mol
• Exact Mass: 515.10
• IUPAC Name: N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cc1COc1ccc(Cl)cc1
• InChI: InChI=1S/C23H22Cl2F3N3O3/c1-14-20(25)21(23(26,27)28)30-31(14)11-3-10-29-22(32)15-4-9-19(33-2)16(12-15)13-34-18-7-5-17(24)6-8-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,32)
• InChIKey: TWERDSAABNTSRN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.35
LogP ≤ 5	5.92
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide (CID 19325988) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide?

The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cc1COc1ccc(Cl)cc1.

What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide?

The InChIKey is TWERDSAABNTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O3/c1-14-20(25)21(23(26,27)28)30-31(14)11-3-10-29-22(32)15-4-9-19(33-2)16(12-15)13-34-18-7-5-17(24)6-8-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,32).

What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide?

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide has a molecular weight of 516.35 g/mol, XLogP of 5.92, 9 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide is sourced from PubChem (CID 19325988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).