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

C19H13Br2N5OS — CID 98119069

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

(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (PubChem CID 98119069) has the molecular formula C19H13Br2N5OS and a molecular weight of 519.22 g/mol. Its IUPAC name is (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 98119069
• Molecular Formula: C19H13Br2N5OS
• Molecular Weight: 519.22 g/mol
• Exact Mass: 516.92
• IUPAC Name: (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@H]1/N=N/c1ccccc1Br
• InChI: InChI=1S/C19H13Br2N5OS/c1-11-17(24-23-15-5-3-2-4-14(15)21)18(27)26(25-11)19-22-16(10-28-19)12-6-8-13(20)9-7-12/h2-10,17H,1H3/b24-23+/t17-/m0/s1
• InChIKey: LTFNLZZUIGZDPZ-LRDZBDLTSA-N
• XLogP: 6.21
• TPSA: 70.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.22
LogP ≤ 5	6.21
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-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (CID 98119069) is (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

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

The canonical SMILES for (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@H]1/N=N/c1ccccc1Br.

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

The InChIKey is LTFNLZZUIGZDPZ-LRDZBDLTSA-N. The full InChI is InChI=1S/C19H13Br2N5OS/c1-11-17(24-23-15-5-3-2-4-14(15)21)18(27)26(25-11)19-22-16(10-28-19)12-6-8-13(20)9-7-12/h2-10,17H,1H3/b24-23+/t17-/m0/s1.

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

(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 519.22 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 98119069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).