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

C19H13BrFN5OS — CID 3106460

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1/N=N/c1ccc(F)cc1
InChIInChI=1S/C19H13BrFN5OS/c1-11-17(24-23-15-8-6-14(21)7-9-15)18(27)26(25-11)19-22-16(10-28-19)12-2-4-13(20)5-3-12/h2-10,17H,1H3/b24-23+
InChIKeyJCWRQIPYRYWBFU-WCWDXBQESA-N
MW458.32 g/mol
LogP5.59
Rot. Bonds4

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3106460) has the molecular formula C19H13BrFN5OS and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID3106460
Molecular FormulaC19H13BrFN5OS
Molecular Weight458.32 g/mol
Exact Mass457.00
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1/N=N/c1ccc(F)cc1
InChIInChI=1S/C19H13BrFN5OS/c1-11-17(24-23-15-8-6-14(21)7-9-15)18(27)26(25-11)19-22-16(10-28-19)12-2-4-13(20)5-3-12/h2-10,17H,1H3/b24-23+
InChIKeyJCWRQIPYRYWBFU-WCWDXBQESA-N
XLogP5.59
TPSA70.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one (CID 3106460) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1/N=N/c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is JCWRQIPYRYWBFU-WCWDXBQESA-N. The full InChI is InChI=1S/C19H13BrFN5OS/c1-11-17(24-23-15-8-6-14(21)7-9-15)18(27)26(25-11)19-22-16(10-28-19)12-2-4-13(20)5-3-12/h2-10,17H,1H3/b24-23+.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 458.32 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3106460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).