4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C29H26N4O6 — CID 163957379

About 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 163957379) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• PubChem CID: 163957379
• Molecular Formula: C29H26N4O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.19
• IUPAC Name: 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• SMILES: CC(=CC(C)=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O)C=C1C(=O)N(c2ccc(C(=O)O)cc2)N=C1C
• InChI: InChI=1S/C29H26N4O6/c1-16(14-24-18(3)30-32(26(24)34)22-9-5-20(6-10-22)28(36)37)13-17(2)15-25-19(4)31-33(27(25)35)23-11-7-21(8-12-23)29(38)39/h5-15,30H,1-4H3,(H,36,37)(H,38,39)
• InChIKey: WJWSBRYEUCBPSP-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The IUPAC name of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 163957379) is 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

What is the SMILES notation for 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The canonical SMILES for 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is CC(=CC(C)=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O)C=C1C(=O)N(c2ccc(C(=O)O)cc2)N=C1C.

What is the InChIKey of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The InChIKey is WJWSBRYEUCBPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c1-16(14-24-18(3)30-32(26(24)34)22-9-5-20(6-10-22)28(36)37)13-17(2)15-25-19(4)31-33(27(25)35)23-11-7-21(8-12-23)29(38)39/h5-15,30H,1-4H3,(H,36,37)(H,38,39).

What are the key properties of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 526.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 163957379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).