4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid

C18H13Cl4N5O2 — CID 25379440

About 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid

4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid (PubChem CID 25379440) has the molecular formula C18H13Cl4N5O2 and a molecular weight of 473.15 g/mol. Its IUPAC name is 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
• PubChem CID: 25379440
• Molecular Formula: C18H13Cl4N5O2
• Molecular Weight: 473.15 g/mol
• Exact Mass: 470.98
• IUPAC Name: 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1/C=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
• InChI: InChI=1S/C18H13Cl4N5O2/c1-9-11(17(22)27(26-9)8-10-5-3-2-4-6-10)7-23-25-14-12(19)15(18(28)29)24-16(21)13(14)20/h2-7H,8H2,1H3,(H,24,25)(H,28,29)/b23-7-
• InChIKey: RLYRIEUKAAYULT-FINSYCMTSA-N
• XLogP: 5.39
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.15
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?

The IUPAC name of 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid (CID 25379440) is 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid.

What is the SMILES notation for 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?

The canonical SMILES for 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.

What is the InChIKey of 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?

The InChIKey is RLYRIEUKAAYULT-FINSYCMTSA-N. The full InChI is InChI=1S/C18H13Cl4N5O2/c1-9-11(17(22)27(26-9)8-10-5-3-2-4-6-10)7-23-25-14-12(19)15(18(28)29)24-16(21)13(14)20/h2-7H,8H2,1H3,(H,24,25)(H,28,29)/b23-7-.

What are the key properties of 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid?

4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid has a molecular weight of 473.15 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid is sourced from PubChem (CID 25379440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).