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

C25H18N6O4S — CID 5014470

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

4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 5014470) has the molecular formula C25H18N6O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• PubChem CID: 5014470
• Molecular Formula: C25H18N6O4S
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.11
• IUPAC Name: 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• SMILES: COc1cc([N+](=O)[O-])ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
• InChI: InChI=1S/C25H18N6O4S/c1-35-21-14-18(31(33)34)12-13-19(21)27-28-23-22(17-10-6-3-7-11-17)29-30(24(23)32)25-26-20(15-36-25)16-8-4-2-5-9-16/h2-15,29H,1H3/b28-27+
• InChIKey: LFFBOAWWAAEKPI-BYYHNAKLSA-N
• XLogP: 6.29
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?

The IUPAC name of 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 5014470) is 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is COc1cc([N+](=O)[O-])ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.

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

The InChIKey is LFFBOAWWAAEKPI-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H18N6O4S/c1-35-21-14-18(31(33)34)12-13-19(21)27-28-23-22(17-10-6-3-7-11-17)29-30(24(23)32)25-26-20(15-36-25)16-8-4-2-5-9-16/h2-15,29H,1H3/b28-27+.

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

4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 498.52 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 5014470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).