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

C19H14ClN5OS — CID 9499300

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

(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one (PubChem CID 9499300) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
• PubChem CID: 9499300
• Molecular Formula: C19H14ClN5OS
• Molecular Weight: 395.88 g/mol
• Exact Mass: 395.06
• IUPAC Name: (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-9-7-14(20)8-10-15)18(26)25(24-12)19-21-16(11-27-19)13-5-3-2-4-6-13/h2-11,17H,1H3/b23-22+/t17-/m1/s1
• InChIKey: ROVGWIANEKFCGU-DUPNKOKHSA-N
• XLogP: 5.34
• TPSA: 70.28 Ų
• 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	5.34
H-Bond Donors ≤ 5	0
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 (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one?

The IUPAC name of (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one (CID 9499300) is (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one.

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

The canonical SMILES for (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1.

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

The InChIKey is ROVGWIANEKFCGU-DUPNKOKHSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-9-7-14(20)8-10-15)18(26)25(24-12)19-21-16(11-27-19)13-5-3-2-4-6-13/h2-11,17H,1H3/b23-22+/t17-/m1/s1.

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

(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one has a molecular weight of 395.88 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 9499300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).