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

C10H4F3N5O3 — CID 121215667

IUPAC4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate
SMILESN#[N+]c1c(C(F)(F)F)nn(-c2ccc([N+](=O)[O-])cc2)c1[O-]
InChIInChI=1S/C10H4F3N5O3/c11-10(12,13)8-7(15-14)9(19)17(16-8)5-1-3-6(4-2-5)18(20)21/h1-4H
InChIKeyPSFSOVGGHARFFC-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.36
Rot. Bonds2

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

4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate (PubChem CID 121215667) has the molecular formula C10H4F3N5O3 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate.

Molecular Properties

Compound Name4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate
PubChem CID121215667
Molecular FormulaC10H4F3N5O3
Molecular Weight299.17 g/mol
Exact Mass299.03
IUPAC Name4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate
SMILESN#[N+]c1c(C(F)(F)F)nn(-c2ccc([N+](=O)[O-])cc2)c1[O-]
InChIInChI=1S/C10H4F3N5O3/c11-10(12,13)8-7(15-14)9(19)17(16-8)5-1-3-6(4-2-5)18(20)21/h1-4H
InChIKeyPSFSOVGGHARFFC-UHFFFAOYSA-N
XLogP2.36
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Diazonio-5-methyl-2-phenylpyrazol-3-olate
CID 549225
1-Phenyl-3-(trifluoromethyl)-4-diazo-2-pyrazoline-5-one
CID 56599416
1-(4-Bromophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate
CID 121215682
4-Diazonio-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-olate
CID 121223344
1H-Pyrazol-5-ol, 3-methyl-4-nitro-1-(4-nitrophenyl)-, 5-nitrate
CID 113337
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-, ion(1-), sodium (1:1)
CID 113405
5-(Difluoromethoxy)-1-(4-nitrophenyl)-3-(trifluoromethyl)-1h-pyrazole
CID 10758230
5-Methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10827121
5-Methoxy-3-methyl-4-nitro-1-(4-nitrophenyl)pyrazole
CID 3701949
3-Methoxy-5-methyl-4-nitro-1-(4-nitrophenyl)pyrazole
CID 134910252
3-Methoxy-5-methyl-4-nitro-1-phenylpyrazole
CID 134938375
1-(4-Chlorophenyl)-4-diazonio-3-(trifluoromethyl)pyrazol-5-olate
CID 102453407

Frequently Asked Questions

What is the IUPAC name of 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate?
The IUPAC name of 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate (CID 121215667) is 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate.
What is the SMILES notation for 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate?
The canonical SMILES for 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate is N#[N+]c1c(C(F)(F)F)nn(-c2ccc([N+](=O)[O-])cc2)c1[O-].
What is the InChIKey of 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate?
The InChIKey is PSFSOVGGHARFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N5O3/c11-10(12,13)8-7(15-14)9(19)17(16-8)5-1-3-6(4-2-5)18(20)21/h1-4H.
What are the key properties of 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate?
4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate has a molecular weight of 299.17 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate is sourced from PubChem (CID 121215667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).