2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one

C25H18N6O6 — CID 154774377

About 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one

2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one (PubChem CID 154774377) has the molecular formula C25H18N6O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one
• PubChem CID: 154774377
• Molecular Formula: C25H18N6O6
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.13
• IUPAC Name: 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one
• SMILES: CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(C)o1
• InChI: InChI=1S/C25H18N6O6/c1-15-8-11-23(37-15)24-17(14-28(27-24)18-6-4-3-5-7-18)12-20-16(2)26-29(25(20)32)21-10-9-19(30(33)34)13-22(21)31(35)36/h3-14H,1-2H3
• InChIKey: IEOAUCVTEGNCQX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 149.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', '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 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one?

The IUPAC name of 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one (CID 154774377) is 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one.

What is the SMILES notation for 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one?

The canonical SMILES for 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(C)o1.

What is the InChIKey of 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one?

The InChIKey is IEOAUCVTEGNCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O6/c1-15-8-11-23(37-15)24-17(14-28(27-24)18-6-4-3-5-7-18)12-20-16(2)26-29(25(20)32)21-10-9-19(30(33)34)13-22(21)31(35)36/h3-14H,1-2H3.

What are the key properties of 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one?

2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one has a molecular weight of 498.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 154774377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).