5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

C20H17N5OS — CID 2838724

About 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 2838724) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• PubChem CID: 2838724
• Molecular Formula: C20H17N5OS
• Molecular Weight: 375.46 g/mol
• Exact Mass: 375.12
• IUPAC Name: 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• SMILES: Cc1cccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c1
• InChI: InChI=1S/C20H17N5OS/c1-13-7-6-10-16(11-13)22-23-18-14(2)24-25(19(18)26)20-21-17(12-27-20)15-8-4-3-5-9-15/h3-12,24H,1-2H3/b23-22+
• InChIKey: FTRDMWQVWTYYJK-GHVJWSGMSA-N
• XLogP: 5.32
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

The IUPAC name of 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 2838724) is 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

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

The canonical SMILES for 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is Cc1cccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c1.

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

The InChIKey is FTRDMWQVWTYYJK-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-7-6-10-16(11-13)22-23-18-14(2)24-25(19(18)26)20-21-17(12-27-20)15-8-4-3-5-9-15/h3-12,24H,1-2H3/b23-22+.

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

5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 375.46 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2838724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).