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

C19H14ClN5OS — CID 2838773

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

4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 2838773) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• PubChem CID: 2838773
• Molecular Formula: C19H14ClN5OS
• Molecular Weight: 395.88 g/mol
• Exact Mass: 395.06
• IUPAC Name: 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccccc1Cl
• InChI: InChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-10-6-5-9-14(15)20)18(26)25(24-12)19-21-16(11-27-19)13-7-3-2-4-8-13/h2-11,24H,1H3/b23-22+
• InChIKey: YZUQSYCVWJFAED-GHVJWSGMSA-N
• XLogP: 5.67
• 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	395.88
LogP ≤ 5	5.67
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 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

The IUPAC name of 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 2838773) is 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccccc1Cl.

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

The InChIKey is YZUQSYCVWJFAED-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-10-6-5-9-14(15)20)18(26)25(24-12)19-21-16(11-27-19)13-7-3-2-4-8-13/h2-11,24H,1H3/b23-22+.

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

4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 395.88 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2838773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).