5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole

C10H11F3N5O2+ — CID 144865398

IUPAC5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(C[n+]2[nH]c(C(F)(F)F)c(N=O)c2C)no1
InChIInChI=1S/C10H10F3N5O2/c1-3-7-14-6(17-20-7)4-18-5(2)8(16-19)9(15-18)10(11,12)13/h3-4H2,1-2H3/p+1
InChIKeyVABRQJGICBONSG-UHFFFAOYSA-O
MW290.23 g/mol
LogP2.02
Rot. Bonds4

About 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole

5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 144865398) has the molecular formula C10H11F3N5O2+ and a molecular weight of 290.23 g/mol. Its IUPAC name is 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID144865398
Molecular FormulaC10H11F3N5O2+
Molecular Weight290.23 g/mol
Exact Mass290.09
IUPAC Name5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(C[n+]2[nH]c(C(F)(F)F)c(N=O)c2C)no1
InChIInChI=1S/C10H10F3N5O2/c1-3-7-14-6(17-20-7)4-18-5(2)8(16-19)9(15-18)10(11,12)13/h3-4H2,1-2H3/p+1
InChIKeyVABRQJGICBONSG-UHFFFAOYSA-O
XLogP2.02
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole (CID 144865398) is 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole is CCc1nc(C[n+]2[nH]c(C(F)(F)F)c(N=O)c2C)no1.
What is the InChIKey of 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is VABRQJGICBONSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10F3N5O2/c1-3-7-14-6(17-20-7)4-18-5(2)8(16-19)9(15-18)10(11,12)13/h3-4H2,1-2H3/p+1.
What are the key properties of 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole?
5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 290.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[3-methyl-4-nitroso-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 144865398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).