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

C19H14BrN5O2S — CID 135680144

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

(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 135680144) has the molecular formula C19H14BrN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 135680144
• Molecular Formula: C19H14BrN5O2S
• Molecular Weight: 456.33 g/mol
• Exact Mass: 455.01
• IUPAC Name: (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@@H]1/N=N/c1ccccc1O
• InChI: InChI=1S/C19H14BrN5O2S/c1-11-17(23-22-14-4-2-3-5-16(14)26)18(27)25(24-11)19-21-15(10-28-19)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3/b23-22+/t17-/m1/s1
• InChIKey: IOFBMOSHDSLDCY-DUPNKOKHSA-N
• XLogP: 5.15
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.33
LogP ≤ 5	5.15
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 (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one (CID 135680144) is (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one.

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

The canonical SMILES for (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@@H]1/N=N/c1ccccc1O.

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

The InChIKey is IOFBMOSHDSLDCY-DUPNKOKHSA-N. The full InChI is InChI=1S/C19H14BrN5O2S/c1-11-17(23-22-14-4-2-3-5-16(14)26)18(27)25(24-11)19-21-15(10-28-19)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3/b23-22+/t17-/m1/s1.

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

(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 456.33 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 135680144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).