2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid

C23H21Cl2FN5O2+ — CID 153278955

About 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid

2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid (PubChem CID 153278955) has the molecular formula C23H21Cl2FN5O2+ and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid
• PubChem CID: 153278955
• Molecular Formula: C23H21Cl2FN5O2+
• Molecular Weight: 489.36 g/mol
• Exact Mass: 488.11
• IUPAC Name: 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid
• SMILES: CC1=N[N+](c2nc(-c3ccc(Cl)c(Cl)c3)nn2CC(C)C)=C(C(=O)O)C1c1cccc(F)c1
• InChI: InChI=1S/C23H20Cl2FN5O2/c1-12(2)11-30-23(27-21(29-30)15-7-8-17(24)18(25)10-15)31-20(22(32)33)19(13(3)28-31)14-5-4-6-16(26)9-14/h4-10,12,19H,11H2,1-3H3/p+1
• InChIKey: JVCCJBDBKFELJO-UHFFFAOYSA-O
• XLogP: 5.39
• TPSA: 83.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.36
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid?

The IUPAC name of 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid (CID 153278955) is 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid.

What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid?

The canonical SMILES for 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid is CC1=N[N+](c2nc(-c3ccc(Cl)c(Cl)c3)nn2CC(C)C)=C(C(=O)O)C1c1cccc(F)c1.

What is the InChIKey of 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid?

The InChIKey is JVCCJBDBKFELJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20Cl2FN5O2/c1-12(2)11-30-23(27-21(29-30)15-7-8-17(24)18(25)10-15)31-20(22(32)33)19(13(3)28-31)14-5-4-6-16(26)9-14/h4-10,12,19H,11H2,1-3H3/p+1.

What are the key properties of 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid?

2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid has a molecular weight of 489.36 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid is sourced from PubChem (CID 153278955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).