3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium

C13H13F3N3O2+ — CID 144865350

IUPAC3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium
SMILESCc1[nH][n+](Cc2ccccc2OC(F)(F)F)c(C)c1N=O
InChIInChI=1S/C13H12F3N3O2/c1-8-12(18-20)9(2)19(17-8)7-10-5-3-4-6-11(10)21-13(14,15)16/h3-6H,7H2,1-2H3/p+1
InChIKeyAOWLCJROUDKERH-UHFFFAOYSA-O
MW300.26 g/mol
LogP3.26
Rot. Bonds4

About 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium

3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium (PubChem CID 144865350) has the molecular formula C13H13F3N3O2+ and a molecular weight of 300.26 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium.

Molecular Properties

Compound Name3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium
PubChem CID144865350
Molecular FormulaC13H13F3N3O2+
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium
SMILESCc1[nH][n+](Cc2ccccc2OC(F)(F)F)c(C)c1N=O
InChIInChI=1S/C13H12F3N3O2/c1-8-12(18-20)9(2)19(17-8)7-10-5-3-4-6-11(10)21-13(14,15)16/h3-6H,7H2,1-2H3/p+1
InChIKeyAOWLCJROUDKERH-UHFFFAOYSA-O
XLogP3.26
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium?
The IUPAC name of 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium (CID 144865350) is 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium.
What is the SMILES notation for 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium?
The canonical SMILES for 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium is Cc1[nH][n+](Cc2ccccc2OC(F)(F)F)c(C)c1N=O.
What is the InChIKey of 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium?
The InChIKey is AOWLCJROUDKERH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12F3N3O2/c1-8-12(18-20)9(2)19(17-8)7-10-5-3-4-6-11(10)21-13(14,15)16/h3-6H,7H2,1-2H3/p+1.
What are the key properties of 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium?
3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium has a molecular weight of 300.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium is sourced from PubChem (CID 144865350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).