1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide

C14H19F9N3O5S2+ — CID 89314418

IUPAC1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide
SMILESCCCCn1c(C)cc(C)[n+]1C.O=C(N(F)F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19N2.C4F9NO5S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;5-2(1(15)14(12)13,20(16,17)3(6,7)8)21(18,19)4(9,10)11/h8H,5-7H2,1-4H3;/q+1;
InChIKeyPTDXGRGPCSNEDO-UHFFFAOYSA-N
MW544.44 g/mol
LogP2.81
Rot. Bonds6

About 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide

1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide (PubChem CID 89314418) has the molecular formula C14H19F9N3O5S2+ and a molecular weight of 544.44 g/mol. Its IUPAC name is 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide
PubChem CID89314418
Molecular FormulaC14H19F9N3O5S2+
Molecular Weight544.44 g/mol
Exact Mass544.06
IUPAC Name1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide
SMILESCCCCn1c(C)cc(C)[n+]1C.O=C(N(F)F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19N2.C4F9NO5S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;5-2(1(15)14(12)13,20(16,17)3(6,7)8)21(18,19)4(9,10)11/h8H,5-7H2,1-4H3;/q+1;
InChIKeyPTDXGRGPCSNEDO-UHFFFAOYSA-N
XLogP2.81
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide (CID 89314418) is 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide is CCCCn1c(C)cc(C)[n+]1C.O=C(N(F)F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide?
The InChIKey is PTDXGRGPCSNEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.C4F9NO5S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;5-2(1(15)14(12)13,20(16,17)3(6,7)8)21(18,19)4(9,10)11/h8H,5-7H2,1-4H3;/q+1;.
What are the key properties of 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide?
1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide has a molecular weight of 544.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,5-trimethylpyrazol-2-ium;N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 89314418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).