1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide

C12H19N5 — CID 134716225

IUPAC1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide
SMILESCCCCn1c(C)cc(C)[n+]1C.N#CN=C=[N-]
InChIInChI=1S/C10H19N2.C2N3/c1-5-6-7-12-10(3)8-9(2)11(12)4;3-1-5-2-4/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyZOWGJWARIYJSOI-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.94
Rot. Bonds3

About 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide

1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide (PubChem CID 134716225) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide.

Molecular Properties

Compound Name1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide
PubChem CID134716225
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide
SMILESCCCCn1c(C)cc(C)[n+]1C.N#CN=C=[N-]
InChIInChI=1S/C10H19N2.C2N3/c1-5-6-7-12-10(3)8-9(2)11(12)4;3-1-5-2-4/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyZOWGJWARIYJSOI-UHFFFAOYSA-N
XLogP1.94
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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;cyanoiminomethylideneazanide?
The IUPAC name of 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide (CID 134716225) is 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide.
What is the SMILES notation for 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide?
The canonical SMILES for 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide is CCCCn1c(C)cc(C)[n+]1C.N#CN=C=[N-].
What is the InChIKey of 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide?
The InChIKey is ZOWGJWARIYJSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.C2N3/c1-5-6-7-12-10(3)8-9(2)11(12)4;3-1-5-2-4/h8H,5-7H2,1-4H3;/q+1;-1.
What are the key properties of 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide?
1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide has a molecular weight of 233.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,5-trimethylpyrazol-2-ium;cyanoiminomethylideneazanide is sourced from PubChem (CID 134716225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).