4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C16H10BrF3N4O — CID 3650777

IUPAC4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Br)cc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C16H10BrF3N4O/c17-10-6-8-11(9-7-10)21-22-13-14(16(18,19)20)23-24(15(13)25)12-4-2-1-3-5-12/h1-9,23H/b22-21+
InChIKeyPOOXKDLCSSWVHT-QURGRASLSA-N
MW411.18 g/mol
LogP5.36
Rot. Bonds3

About 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3650777) has the molecular formula C16H10BrF3N4O and a molecular weight of 411.18 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID3650777
Molecular FormulaC16H10BrF3N4O
Molecular Weight411.18 g/mol
Exact Mass410.00
IUPAC Name4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Br)cc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C16H10BrF3N4O/c17-10-6-8-11(9-7-10)21-22-13-14(16(18,19)20)23-24(15(13)25)12-4-2-1-3-5-12/h1-9,23H/b22-21+
InChIKeyPOOXKDLCSSWVHT-QURGRASLSA-N
XLogP5.36
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.18
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3650777) is 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/N=N/c2ccc(Br)cc2)c(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is POOXKDLCSSWVHT-QURGRASLSA-N. The full InChI is InChI=1S/C16H10BrF3N4O/c17-10-6-8-11(9-7-10)21-22-13-14(16(18,19)20)23-24(15(13)25)12-4-2-1-3-5-12/h1-9,23H/b22-21+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 411.18 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3650777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).