(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one

C27H19ClN6O4 — CID 71677195

About (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one

(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 71677195) has the molecular formula C27H19ClN6O4 and a molecular weight of 526.94 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
• PubChem CID: 71677195
• Molecular Formula: C27H19ClN6O4
• Molecular Weight: 526.94 g/mol
• Exact Mass: 526.12
• IUPAC Name: (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)NC1=O
• InChI: InChI=1S/C27H19ClN6O4/c1-17-22(24(28)32(30-17)20-10-6-3-7-11-20)16-23-26(35)31-33(25(29-23)18-8-4-2-5-9-18)27(36)19-12-14-21(15-13-19)34(37)38/h2-16H,1H3,(H,31,35)/b23-16-
• InChIKey: WQKPPIKYJVIAHS-KQWNVCNZSA-N
• XLogP: 4.72
• TPSA: 122.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.94
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?

The IUPAC name of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (CID 71677195) is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.

What is the SMILES notation for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?

The canonical SMILES for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)NC1=O.

What is the InChIKey of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?

The InChIKey is WQKPPIKYJVIAHS-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H19ClN6O4/c1-17-22(24(28)32(30-17)20-10-6-3-7-11-20)16-23-26(35)31-33(25(29-23)18-8-4-2-5-9-18)27(36)19-12-14-21(15-13-19)34(37)38/h2-16H,1H3,(H,31,35)/b23-16-.

What are the key properties of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?

(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 526.94 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 71677195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).