(4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one

C20H15Cl2N5OS — CID 98119043

About (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one

(4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 98119043) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 98119043
• Molecular Formula: C20H15Cl2N5OS
• Molecular Weight: 444.35 g/mol
• Exact Mass: 443.04
• IUPAC Name: (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@H]1/N=N/c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C20H15Cl2N5OS/c1-11-3-5-13(6-4-11)17-10-29-20(23-17)27-19(28)18(12(2)26-27)25-24-16-9-14(21)7-8-15(16)22/h3-10,18H,1-2H3/b25-24+/t18-/m0/s1
• InChIKey: HBSIOLKTUUJOJG-GEJZQBIKSA-N
• XLogP: 6.30
• TPSA: 70.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one?

The IUPAC name of (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 98119043) is (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@H]1/N=N/c1cc(Cl)ccc1Cl.

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

The InChIKey is HBSIOLKTUUJOJG-GEJZQBIKSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-11-3-5-13(6-4-11)17-10-29-20(23-17)27-19(28)18(12(2)26-27)25-24-16-9-14(21)7-8-15(16)22/h3-10,18H,1-2H3/b25-24+/t18-/m0/s1.

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

(4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 444.35 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 98119043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).