bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole

C13H17F6N5O4S2 — CID 11562140

IUPACbis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cn2cc[n+](C)c2C)n1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17N4.C2F6NO4S2/c1-9-7-10(2)15(12-9)8-14-6-5-13(4)11(14)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,8H2,1-4H3;/q+1;-1
InChIKeyQSRMPEHSRFBIIL-UHFFFAOYSA-N
MW485.43 g/mol
LogP2.00
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole

bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 11562140) has the molecular formula C13H17F6N5O4S2 and a molecular weight of 485.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole
PubChem CID11562140
Molecular FormulaC13H17F6N5O4S2
Molecular Weight485.43 g/mol
Exact Mass485.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cn2cc[n+](C)c2C)n1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17N4.C2F6NO4S2/c1-9-7-10(2)15(12-9)8-14-6-5-13(4)11(14)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,8H2,1-4H3;/q+1;-1
InChIKeyQSRMPEHSRFBIIL-UHFFFAOYSA-N
XLogP2.00
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole (CID 11562140) is bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole is Cc1cc(C)n(Cn2cc[n+](C)c2C)n1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is QSRMPEHSRFBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4.C2F6NO4S2/c1-9-7-10(2)15(12-9)8-14-6-5-13(4)11(14)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,8H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole?
bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 485.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 11562140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).