4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one

C25H23N5O3 — CID 136597329

About 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one

4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136597329) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one
• PubChem CID: 136597329
• Molecular Formula: C25H23N5O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.18
• IUPAC Name: 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one
• SMILES: CC(=O)c1cc(-c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCC5)c3=O)c2O)c[nH]1
• InChI: InChI=1S/C25H23N5O3/c1-14-23(25(33)30(29-14)19-10-9-16-5-3-6-17(16)11-19)28-27-21-8-4-7-20(24(21)32)18-12-22(15(2)31)26-13-18/h4,7-13,26,29,32H,3,5-6H2,1-2H3/b28-27+
• InChIKey: LAXXJDTXCQOCNF-BYYHNAKLSA-N
• XLogP: 5.28
• TPSA: 115.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one (CID 136597329) is 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one is CC(=O)c1cc(-c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCC5)c3=O)c2O)c[nH]1.

What is the InChIKey of 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one?

The InChIKey is LAXXJDTXCQOCNF-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-14-23(25(33)30(29-14)19-10-9-16-5-3-6-17(16)11-19)28-27-21-8-4-7-20(24(21)32)18-12-22(15(2)31)26-13-18/h4,7-13,26,29,32H,3,5-6H2,1-2H3/b28-27+.

What are the key properties of 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one?

4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 441.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(5-acetyl-1H-pyrrol-3-yl)-2-hydroxyphenyl]diazenyl]-2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136597329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).