[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane

C25H31Cl3F3N4O+ — CID 143395117

About [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane

[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane (PubChem CID 143395117) has the molecular formula C25H31Cl3F3N4O+ and a molecular weight of 566.90 g/mol. Its IUPAC name is [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane.

Molecular Properties

• Compound Name: [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
• PubChem CID: 143395117
• Molecular Formula: C25H31Cl3F3N4O+
• Molecular Weight: 566.90 g/mol
• Exact Mass: 565.15
• IUPAC Name: [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
• SMILES: CC.CCCCC[NH+](C)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1C(F)(F)F
• InChI: InChI=1S/C23H24Cl3F3N4O.C2H6/c1-3-4-5-12-32(2)31-22(34)20-19(23(27,28)29)21(14-6-8-15(24)9-7-14)33(30-20)18-11-10-16(25)13-17(18)26;1-2/h6-11,13,19,21H,3-5,12H2,1-2H3,(H,31,34);1-2H3/p+1
• InChIKey: AUSZDMPLZSIHKC-UHFFFAOYSA-O
• XLogP: 6.50
• TPSA: 49.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.90
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?

The IUPAC name of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane (CID 143395117) is [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane.

What is the SMILES notation for [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?

The canonical SMILES for [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane is CC.CCCCC[NH+](C)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1C(F)(F)F.

What is the InChIKey of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?

The InChIKey is AUSZDMPLZSIHKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24Cl3F3N4O.C2H6/c1-3-4-5-12-32(2)31-22(34)20-19(23(27,28)29)21(14-6-8-15(24)9-7-14)33(30-20)18-11-10-16(25)13-17(18)26;1-2/h6-11,13,19,21H,3-5,12H2,1-2H3,(H,31,34);1-2H3/p+1.

What are the key properties of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?

[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane has a molecular weight of 566.90 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane is sourced from PubChem (CID 143395117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).