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

C11H7F3N4O — CID 121223344

IUPAC4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate
SMILESCc1ccc(-n2nc(C(F)(F)F)c([N+]#N)c2[O-])cc1
InChIInChI=1S/C11H7F3N4O/c1-6-2-4-7(5-3-6)18-10(19)8(16-15)9(17-18)11(12,13)14/h2-5H,1H3
InChIKeyHBQNNCKVUZAXIJ-UHFFFAOYSA-N
MW268.20 g/mol
LogP2.76
Rot. Bonds1

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

4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate (PubChem CID 121223344) has the molecular formula C11H7F3N4O and a molecular weight of 268.20 g/mol. Its IUPAC name is 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate.

Molecular Properties

Compound Name4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate
PubChem CID121223344
Molecular FormulaC11H7F3N4O
Molecular Weight268.20 g/mol
Exact Mass268.06
IUPAC Name4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate
SMILESCc1ccc(-n2nc(C(F)(F)F)c([N+]#N)c2[O-])cc1
InChIInChI=1S/C11H7F3N4O/c1-6-2-4-7(5-3-6)18-10(19)8(16-15)9(17-18)11(12,13)14/h2-5H,1H3
InChIKeyHBQNNCKVUZAXIJ-UHFFFAOYSA-N
XLogP2.76
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 52.76
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 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate?
The IUPAC name of 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate (CID 121223344) is 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate.
What is the SMILES notation for 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate?
The canonical SMILES for 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate is Cc1ccc(-n2nc(C(F)(F)F)c([N+]#N)c2[O-])cc1.
What is the InChIKey of 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate?
The InChIKey is HBQNNCKVUZAXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O/c1-6-2-4-7(5-3-6)18-10(19)8(16-15)9(17-18)11(12,13)14/h2-5H,1H3.
What are the key properties of 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate?
4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate has a molecular weight of 268.20 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate is sourced from PubChem (CID 121223344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).