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

C27H18ClN7O6 — CID 155814010

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

(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 155814010) has the molecular formula C27H18ClN7O6 and a molecular weight of 571.94 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-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-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
• PubChem CID: 155814010
• Molecular Formula: C27H18ClN7O6
• Molecular Weight: 571.94 g/mol
• Exact Mass: 571.10
• IUPAC Name: (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)NC1=O
• InChI: InChI=1S/C27H18ClN7O6/c1-16-22(24(28)32(30-16)19-10-6-3-7-11-19)15-23-26(36)31-33(25(29-23)17-8-4-2-5-9-17)27(37)18-12-20(34(38)39)14-21(13-18)35(40)41/h2-15H,1H3,(H,31,36)/b23-15-
• InChIKey: DYSQPGCVKIOVNR-HAHDFKILSA-N
• XLogP: 4.63
• TPSA: 165.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,5-dinitrobenzoyl)-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-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (CID 155814010) is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-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-(3,5-dinitrobenzoyl)-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-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)NC1=O.

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

The InChIKey is DYSQPGCVKIOVNR-HAHDFKILSA-N. The full InChI is InChI=1S/C27H18ClN7O6/c1-16-22(24(28)32(30-16)19-10-6-3-7-11-19)15-23-26(36)31-33(25(29-23)17-8-4-2-5-9-17)27(37)18-12-20(34(38)39)14-21(13-18)35(40)41/h2-15H,1H3,(H,31,36)/b23-15-.

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

(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 571.94 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 155814010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).