(4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one

C20H14Br3N5OS — CID 124542586

About (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one

(4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one (PubChem CID 124542586) has the molecular formula C20H14Br3N5OS and a molecular weight of 612.15 g/mol. Its IUPAC name is (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one
• PubChem CID: 124542586
• Molecular Formula: C20H14Br3N5OS
• Molecular Weight: 612.15 g/mol
• Exact Mass: 608.85
• IUPAC Name: (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1/N=N/c1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C20H14Br3N5OS/c1-10-3-5-12(6-4-10)16-9-30-20(24-16)28-19(29)17(11(2)27-28)25-26-18-14(22)7-13(21)8-15(18)23/h3-9,17H,1-2H3/b26-25+/t17-/m1/s1
• InChIKey: INSMPLWGZSWHHP-OZMIJRPQSA-N
• XLogP: 7.28
• TPSA: 70.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	7.28
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 (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one?

The IUPAC name of (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one (CID 124542586) is (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one.

What is the SMILES notation for (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one?

The canonical SMILES for (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1/N=N/c1c(Br)cc(Br)cc1Br.

What is the InChIKey of (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one?

The InChIKey is INSMPLWGZSWHHP-OZMIJRPQSA-N. The full InChI is InChI=1S/C20H14Br3N5OS/c1-10-3-5-12(6-4-10)16-9-30-20(24-16)28-19(29)17(11(2)27-28)25-26-18-14(22)7-13(21)8-15(18)23/h3-9,17H,1-2H3/b26-25+/t17-/m1/s1.

What are the key properties of (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one?

(4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one has a molecular weight of 612.15 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 124542586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).