3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C35H36Cl3N6O4+ — CID 20670759

About 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 20670759) has the molecular formula C35H36Cl3N6O4+ and a molecular weight of 711.07 g/mol. Its IUPAC name is 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• PubChem CID: 20670759
• Molecular Formula: C35H36Cl3N6O4+
• Molecular Weight: 711.07 g/mol
• Exact Mass: 709.19
• IUPAC Name: 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• SMILES: CCCCCc1cc(C)ccc1OC(CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2[n+]2ccc[nH]2)c1
• InChI: InChI=1S/C35H35Cl3N6O4/c1-4-6-7-10-22-17-21(3)13-14-29(22)48-28(5-2)34(46)40-25-12-8-11-23(18-25)33(45)41-32-31(43-16-9-15-39-43)35(47)44(42-32)30-26(37)19-24(36)20-27(30)38/h8-9,11-20,28,31H,4-7,10H2,1-3H3,(H2,40,41,42,45,46)/p+1
• InChIKey: CAFOQOWXHAADLI-UHFFFAOYSA-O
• XLogP: 7.43
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.07
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The IUPAC name of 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 20670759) is 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The canonical SMILES for 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCCCCc1cc(C)ccc1OC(CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2[n+]2ccc[nH]2)c1.

What is the InChIKey of 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The InChIKey is CAFOQOWXHAADLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35Cl3N6O4/c1-4-6-7-10-22-17-21(3)13-14-29(22)48-28(5-2)34(46)40-25-12-8-11-23(18-25)33(45)41-32-31(43-16-9-15-39-43)35(47)44(42-32)30-26(37)19-24(36)20-27(30)38/h8-9,11-20,28,31H,4-7,10H2,1-3H3,(H2,40,41,42,45,46)/p+1.

What are the key properties of 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 711.07 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 20670759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).