2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one

C38H36N6O2 — CID 5285682

About 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one

2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one (PubChem CID 5285682) has the molecular formula C38H36N6O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one
• PubChem CID: 5285682
• Molecular Formula: C38H36N6O2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.29
• IUPAC Name: 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one
• SMILES: CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)cc1
• InChI: InChI=1S/C38H36N6O2/c1-23-7-17-33(19-25(23)3)43-37(45)35(27(5)41-43)21-39-31-13-9-29(10-14-31)30-11-15-32(16-12-30)40-22-36-28(6)42-44(38(36)46)34-18-8-24(2)26(4)20-34/h7-22,39-40H,1-6H3
• InChIKey: FFKCYSJTRDXDSM-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 89.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
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-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one?

The IUPAC name of 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one (CID 5285682) is 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one.

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

The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)cc1.

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

The InChIKey is FFKCYSJTRDXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O2/c1-23-7-17-33(19-25(23)3)43-37(45)35(27(5)41-43)21-39-31-13-9-29(10-14-31)30-11-15-32(16-12-30)40-22-36-28(6)42-44(38(36)46)34-18-8-24(2)26(4)20-34/h7-22,39-40H,1-6H3.

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

2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one has a molecular weight of 608.75 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5285682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).