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

C26H17ClN6O4S — CID 124544332

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

(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 124544332) has the molecular formula C26H17ClN6O4S and a molecular weight of 544.98 g/mol. Its IUPAC name is (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 124544332
• Molecular Formula: C26H17ClN6O4S
• Molecular Weight: 544.98 g/mol
• Exact Mass: 544.07
• IUPAC Name: (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1
• InChI: InChI=1S/C26H17ClN6O4S/c1-15-23(30-29-21-11-10-18(27)13-20(21)24(34)16-6-3-2-4-7-16)25(35)32(31-15)26-28-22(14-38-26)17-8-5-9-19(12-17)33(36)37/h2-14,23H,1H3/b30-29+/t23-/m1/s1
• InChIKey: AFTQJJBNMPHNSW-QZSABBLZSA-N
• XLogP: 6.48
• TPSA: 130.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.98
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 124544332) is (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1.

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

The InChIKey is AFTQJJBNMPHNSW-QZSABBLZSA-N. The full InChI is InChI=1S/C26H17ClN6O4S/c1-15-23(30-29-21-11-10-18(27)13-20(21)24(34)16-6-3-2-4-7-16)25(35)32(31-15)26-28-22(14-38-26)17-8-5-9-19(12-17)33(36)37/h2-14,23H,1H3/b30-29+/t23-/m1/s1.

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

(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 544.98 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 124544332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).