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

C11H17F6N3O5S2 — CID 134716445

IUPACbis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium
SMILESCOCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2F6NO4S2/c1-8-7-9(2)11(10(8)3)5-6-12-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,5-6H2,1-4H3;/q+1;-1
InChIKeyZHIFPALTNBXWPN-UHFFFAOYSA-N
MW449.40 g/mol
LogP1.64
Rot. Bonds5

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

bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium (PubChem CID 134716445) has the molecular formula C11H17F6N3O5S2 and a molecular weight of 449.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium
PubChem CID134716445
Molecular FormulaC11H17F6N3O5S2
Molecular Weight449.40 g/mol
Exact Mass449.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium
SMILESCOCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2F6NO4S2/c1-8-7-9(2)11(10(8)3)5-6-12-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,5-6H2,1-4H3;/q+1;-1
InChIKeyZHIFPALTNBXWPN-UHFFFAOYSA-N
XLogP1.64
TPSA100.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.64
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-ethyl,3,5-dimethylpyrazolium bis(trifluoromethylsulfonyl) amide
CID 134716466
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-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium (CID 134716445) is bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium is COCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium?
The InChIKey is ZHIFPALTNBXWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O.C2F6NO4S2/c1-8-7-9(2)11(10(8)3)5-6-12-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,5-6H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium?
bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium has a molecular weight of 449.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-2,3,5-trimethylpyrazol-2-ium is sourced from PubChem (CID 134716445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).