2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C28H19Cl3N4O3 — CID 3317852

About 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 3317852) has the molecular formula C28H19Cl3N4O3 and a molecular weight of 565.84 g/mol. Its IUPAC name is 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• PubChem CID: 3317852
• Molecular Formula: C28H19Cl3N4O3
• Molecular Weight: 565.84 g/mol
• Exact Mass: 564.05
• IUPAC Name: 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• SMILES: CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
• InChI: InChI=1S/C28H19Cl3N4O3/c1-16-22(27(36)35(32-16)21-9-10-24(30)23(13-21)28(37)38)11-19-15-34(14-18-7-8-20(29)12-25(18)31)33-26(19)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,37,38)
• InChIKey: ZGPUBBVIXNMZPO-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.84
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 3317852) is 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.

What is the InChIKey of 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The InChIKey is ZGPUBBVIXNMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl3N4O3/c1-16-22(27(36)35(32-16)21-9-10-24(30)23(13-21)28(37)38)11-19-15-34(14-18-7-8-20(29)12-25(18)31)33-26(19)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,37,38).

What are the key properties of 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 565.84 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 3317852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).