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

C25H18ClN5O2S — CID 5220984

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

4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 5220984) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 5220984
• Molecular Formula: C25H18ClN5O2S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.09
• IUPAC Name: 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4cccc(Cl)c4)c3=O)n2)cc1
• InChI: InChI=1S/C25H18ClN5O2S/c1-33-20-12-10-16(11-13-20)21-15-34-25(27-21)31-24(32)23(22(30-31)17-6-3-2-4-7-17)29-28-19-9-5-8-18(26)14-19/h2-15,30H,1H3/b29-28+
• InChIKey: SXQWPZIRKDBSES-ZQHSETAFSA-N
• XLogP: 7.03
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (CID 5220984) is 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4cccc(Cl)c4)c3=O)n2)cc1.

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

The InChIKey is SXQWPZIRKDBSES-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c1-33-20-12-10-16(11-13-20)21-15-34-25(27-21)31-24(32)23(22(30-31)17-6-3-2-4-7-17)29-28-19-9-5-8-18(26)14-19/h2-15,30H,1H3/b29-28+.

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

4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 487.97 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 5220984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).