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

C19H13BrN6O3S — CID 98119124

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

(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 98119124) has the molecular formula C19H13BrN6O3S and a molecular weight of 485.32 g/mol. Its IUPAC name is (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 98119124
• Molecular Formula: C19H13BrN6O3S
• Molecular Weight: 485.32 g/mol
• Exact Mass: 484.00
• IUPAC Name: (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@H]1/N=N/c1ccc(Br)cc1
• InChI: InChI=1S/C19H13BrN6O3S/c1-11-17(23-22-14-7-5-13(20)6-8-14)18(27)25(24-11)19-21-16(10-30-19)12-3-2-4-15(9-12)26(28)29/h2-10,17H,1H3/b23-22+/t17-/m0/s1
• InChIKey: KXSMRKZNWAKPPJ-AWZKZOKMSA-N
• XLogP: 5.36
• TPSA: 113.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.32
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 98119124) is (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@H]1/N=N/c1ccc(Br)cc1.

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

The InChIKey is KXSMRKZNWAKPPJ-AWZKZOKMSA-N. The full InChI is InChI=1S/C19H13BrN6O3S/c1-11-17(23-22-14-7-5-13(20)6-8-14)18(27)25(24-11)19-21-16(10-30-19)12-3-2-4-15(9-12)26(28)29/h2-10,17H,1H3/b23-22+/t17-/m0/s1.

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

(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 485.32 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 98119124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).