4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one

C24H19FN6O2S2 — CID 142488275

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one

4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 142488275) has the molecular formula C24H19FN6O2S2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• PubChem CID: 142488275
• Molecular Formula: C24H19FN6O2S2
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.10
• IUPAC Name: 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3nc(-c4ccc(F)cc4)cs3)c(=O)c2/N=N/c2nc(C)c(C)s2)cc1
• InChI: InChI=1S/C24H19FN6O2S2/c1-13-14(2)35-23(26-13)29-28-21-20(16-6-10-18(33-3)11-7-16)30-31(22(21)32)24-27-19(12-34-24)15-4-8-17(25)9-5-15/h4-12,30H,1-3H3/b29-28+
• InChIKey: QWKKGPWAEUJYDC-ZQHSETAFSA-N
• XLogP: 6.59
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	6.59
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 142488275) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3nc(-c4ccc(F)cc4)cs3)c(=O)c2/N=N/c2nc(C)c(C)s2)cc1.

What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The InChIKey is QWKKGPWAEUJYDC-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H19FN6O2S2/c1-13-14(2)35-23(26-13)29-28-21-20(16-6-10-18(33-3)11-7-16)30-31(22(21)32)24-27-19(12-34-24)15-4-8-17(25)9-5-15/h4-12,30H,1-3H3/b29-28+.

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

4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 506.59 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 142488275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).