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

C19H14BrN5O2S — CID 2857561

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1/N=N/c1cccc(O)c1
InChIInChI=1S/C19H14BrN5O2S/c1-11-17(23-22-14-3-2-4-15(26)9-14)18(27)25(24-11)19-21-16(10-28-19)12-5-7-13(20)8-6-12/h2-10,17,26H,1H3/b23-22+
InChIKeyGJXYPAQFQVILJQ-GHVJWSGMSA-N
MW456.33 g/mol
LogP5.15
Rot. Bonds4

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 2857561) has the molecular formula C19H14BrN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID2857561
Molecular FormulaC19H14BrN5O2S
Molecular Weight456.33 g/mol
Exact Mass455.01
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1/N=N/c1cccc(O)c1
InChIInChI=1S/C19H14BrN5O2S/c1-11-17(23-22-14-3-2-4-15(26)9-14)18(27)25(24-11)19-21-16(10-28-19)12-5-7-13(20)8-6-12/h2-10,17,26H,1H3/b23-22+
InChIKeyGJXYPAQFQVILJQ-GHVJWSGMSA-N
XLogP5.15
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one (CID 2857561) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1/N=N/c1cccc(O)c1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is GJXYPAQFQVILJQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H14BrN5O2S/c1-11-17(23-22-14-3-2-4-15(26)9-14)18(27)25(24-11)19-21-16(10-28-19)12-5-7-13(20)8-6-12/h2-10,17,26H,1H3/b23-22+.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-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 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 2857561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).