2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one

C30H34N6O2 — CID 71820373

About 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one

2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 71820373) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
• PubChem CID: 71820373
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
• SMILES: CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CN1CCN(C=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)CC1
• InChI: InChI=1S/C30H34N6O2/c1-19-7-9-25(15-21(19)3)35-29(37)27(23(5)31-35)17-33-11-13-34(14-12-33)18-28-24(6)32-36(30(28)38)26-10-8-20(2)22(4)16-26/h7-10,15-18H,11-14H2,1-6H3
• InChIKey: BFMXPVYQWQYTDF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 71.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?

The IUPAC name of 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one (CID 71820373) is 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one.

What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?

The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CN1CCN(C=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)CC1.

What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?

The InChIKey is BFMXPVYQWQYTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-19-7-9-25(15-21(19)3)35-29(37)27(23(5)31-35)17-33-11-13-34(14-12-33)18-28-24(6)32-36(30(28)38)26-10-8-20(2)22(4)16-26/h7-10,15-18H,11-14H2,1-6H3.

What are the key properties of 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?

2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 510.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 71820373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).