1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate

C10H4BrF3N4O — CID 121215682

IUPAC1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate
SMILESN#[N+]c1c(C(F)(F)F)nn(-c2ccc(Br)cc2)c1[O-]
InChIInChI=1S/C10H4BrF3N4O/c11-5-1-3-6(4-2-5)18-9(19)7(16-15)8(17-18)10(12,13)14/h1-4H
InChIKeyQFSDFMWEEMDKCF-UHFFFAOYSA-N
MW333.07 g/mol
LogP3.21
Rot. Bonds1

About 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate

1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate (PubChem CID 121215682) has the molecular formula C10H4BrF3N4O and a molecular weight of 333.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate
PubChem CID121215682
Molecular FormulaC10H4BrF3N4O
Molecular Weight333.07 g/mol
Exact Mass331.95
IUPAC Name1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate
SMILESN#[N+]c1c(C(F)(F)F)nn(-c2ccc(Br)cc2)c1[O-]
InChIInChI=1S/C10H4BrF3N4O/c11-5-1-3-6(4-2-5)18-9(19)7(16-15)8(17-18)10(12,13)14/h1-4H
InChIKeyQFSDFMWEEMDKCF-UHFFFAOYSA-N
XLogP3.21
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.07
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate?
The IUPAC name of 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate (CID 121215682) is 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate.
What is the SMILES notation for 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate?
The canonical SMILES for 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate is N#[N+]c1c(C(F)(F)F)nn(-c2ccc(Br)cc2)c1[O-].
What is the InChIKey of 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate?
The InChIKey is QFSDFMWEEMDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N4O/c11-5-1-3-6(4-2-5)18-9(19)7(16-15)8(17-18)10(12,13)14/h1-4H.
What are the key properties of 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate?
1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate has a molecular weight of 333.07 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate is sourced from PubChem (CID 121215682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).