2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one

C24H23BrClN5O — CID 137070204

About 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137070204) has the molecular formula C24H23BrClN5O and a molecular weight of 512.84 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 137070204
• Molecular Formula: C24H23BrClN5O
• Molecular Weight: 512.84 g/mol
• Exact Mass: 511.08
• IUPAC Name: 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one
• SMILES: Cc1cc(-n2[nH]c(C)c(/C=N/c3c(C)nn(Cc4ccccc4Cl)c3C)c2=O)ccc1Br
• InChI: InChI=1S/C24H23BrClN5O/c1-14-11-19(9-10-21(14)25)31-24(32)20(15(2)29-31)12-27-23-16(3)28-30(17(23)4)13-18-7-5-6-8-22(18)26/h5-12,29H,13H2,1-4H3/b27-12+
• InChIKey: HOYUKMXGHSKVAW-KKMKTNMSSA-N
• XLogP: 5.81
• TPSA: 67.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.84
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 137070204) is 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(-n2[nH]c(C)c(/C=N/c3c(C)nn(Cc4ccccc4Cl)c3C)c2=O)ccc1Br.

What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is HOYUKMXGHSKVAW-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H23BrClN5O/c1-14-11-19(9-10-21(14)25)31-24(32)20(15(2)29-31)12-27-23-16(3)28-30(17(23)4)13-18-7-5-6-8-22(18)26/h5-12,29H,13H2,1-4H3/b27-12+.

What are the key properties of 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one?

2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 512.84 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137070204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).