5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

C24H21N5O2S — CID 142488281

About 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 142488281) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• PubChem CID: 142488281
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• SMILES: C#CCCc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccccc1OCC
• InChI: InChI=1S/C24H21N5O2S/c1-3-5-13-19-22(27-26-18-14-9-10-15-21(18)31-4-2)23(30)29(28-19)24-25-20(16-32-24)17-11-7-6-8-12-17/h1,6-12,14-16,28H,4-5,13H2,2H3/b27-26+
• InChIKey: JGZAYYRULJMWCV-CYYJNZCTSA-N
• XLogP: 5.67
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

The IUPAC name of 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 142488281) is 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

What is the SMILES notation for 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

The canonical SMILES for 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is C#CCCc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccccc1OCC.

What is the InChIKey of 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

The InChIKey is JGZAYYRULJMWCV-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-3-5-13-19-22(27-26-18-14-9-10-15-21(18)31-4-2)23(30)29(28-19)24-25-20(16-32-24)17-11-7-6-8-12-17/h1,6-12,14-16,28H,4-5,13H2,2H3/b27-26+.

What are the key properties of 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 443.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-ynyl-4-[(2-ethoxyphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 142488281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).