bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium

C12H19F6N3O5S2 — CID 134716466

IUPACbis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium
SMILESCCn1c(C)cc(C)[n+]1CCOC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H19N2O.C2F6NO4S2/c1-5-11-9(2)8-10(3)12(11)6-7-13-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyXRQHYEGBYKHFFT-UHFFFAOYSA-N
MW463.42 g/mol
LogP2.12
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium

bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium (PubChem CID 134716466) has the molecular formula C12H19F6N3O5S2 and a molecular weight of 463.42 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium
PubChem CID134716466
Molecular FormulaC12H19F6N3O5S2
Molecular Weight463.42 g/mol
Exact Mass463.07
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium
SMILESCCn1c(C)cc(C)[n+]1CCOC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H19N2O.C2F6NO4S2/c1-5-11-9(2)8-10(3)12(11)6-7-13-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyXRQHYEGBYKHFFT-UHFFFAOYSA-N
XLogP2.12
TPSA100.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole
CID 21014234
1-Ethyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)imide
CID 134716401
1-Propyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)imide
CID 134716428
1-Butyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)amide
CID 134716444
1-(2-Methoxyethyl)-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl) amide
CID 134716445
Methyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethanimidate
CID 57552038
1-butyl-2,3,5-trimethylpyrazol-2-ium;2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide
CID 87456335
1-ethyl-2,3,5-trimethylpyrazol-2-ium;2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide
CID 87456440
2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;1,3,5-trimethyl-2-propylpyrazol-1-ium
CID 87456509
N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
CID 89314404
1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide
CID 89314418
1-ethyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide
CID 89314490

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium (CID 134716466) is bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium is CCn1c(C)cc(C)[n+]1CCOC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium?
The InChIKey is XRQHYEGBYKHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O.C2F6NO4S2/c1-5-11-9(2)8-10(3)12(11)6-7-13-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8H,5-7H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium?
bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium has a molecular weight of 463.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-(2-methoxyethyl)-3,5-dimethylpyrazol-2-ium is sourced from PubChem (CID 134716466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).