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

C19H13ClN6O3S — CID 3527097

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 3527097) has the molecular formula C19H13ClN6O3S and a molecular weight of 440.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one
• PubChem CID: 3527097
• Molecular Formula: C19H13ClN6O3S
• Molecular Weight: 440.87 g/mol
• Exact Mass: 440.05
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H13ClN6O3S/c1-11-17(23-22-14-4-2-3-5-16(14)26(28)29)18(27)25(24-11)19-21-15(10-30-19)12-6-8-13(20)9-7-12/h2-10,24H,1H3/b23-22+
• InChIKey: JXZAXCWNRHVFGA-GHVJWSGMSA-N
• XLogP: 5.57
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.87
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one (CID 3527097) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-].

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

The InChIKey is JXZAXCWNRHVFGA-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H13ClN6O3S/c1-11-17(23-22-14-4-2-3-5-16(14)26(28)29)18(27)25(24-11)19-21-15(10-30-19)12-6-8-13(20)9-7-12/h2-10,24H,1H3/b23-22+.

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 440.87 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3527097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).