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

C12H19F6N3O4S2 — CID 134716444

IUPACbis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium
SMILESCCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H19N2.C2F6NO4S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyHEMGVLITGNVIJU-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.79
Rot. Bonds5

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

bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium (PubChem CID 134716444) has the molecular formula C12H19F6N3O4S2 and a molecular weight of 447.42 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium
PubChem CID134716444
Molecular FormulaC12H19F6N3O4S2
Molecular Weight447.42 g/mol
Exact Mass447.07
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium
SMILESCCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H19N2.C2F6NO4S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyHEMGVLITGNVIJU-UHFFFAOYSA-N
XLogP2.79
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-Dimethylpyrazol-1-YL)-1-methanesulfonylpiperidine
CID 73439281
1-Ethyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)imide
CID 134716401
1-Propyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)imide
CID 134716428
1-(2-Methoxyethyl)-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl) amide
CID 134716445
1-(2-Methoxyethyl)-2-ethyl,3,5-dimethylpyrazolium bis(trifluoromethylsulfonyl) amide
CID 134716466
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methanesulfonamide
CID 49670910
1-[(1-Mesyl-4-piperidyl)methyl]-3,5-dimethylpyrazole
CID 71781244
3-(3,5-dimethylpyrazol-1-yl)-N,N-dimethylpropane-1-sulfonamide
CID 132372908
1-[(2R)-3-(dimethylsulfamoylamino)-2-methylpropyl]-3-methyl-5-(trifluoromethyl)pyrazole
CID 164637095
1-Ethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 14770651
1-Ethyl-3-methyl-5-(trifluoromethyl)pyrazole
CID 14770652
5-Methyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole
CID 14770653

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium (CID 134716444) is bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium is CCCCn1c(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-butyl-2,3,5-trimethylpyrazol-2-ium?
The InChIKey is HEMGVLITGNVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.C2F6NO4S2/c1-5-6-7-12-10(3)8-9(2)11(12)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-butyl-2,3,5-trimethylpyrazol-2-ium?
bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium has a molecular weight of 447.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium is sourced from PubChem (CID 134716444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).