2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole

C52H96N11+ — CID 157330146

IUPAC2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole
SMILESCc1c(C(C)C)[n+](C)nn1C(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1nc(C(C)C)c(C)n1C(C)C.Cc1nn(C(C)C)c(C)c1C(C)C.Cc1nn(C(C)C)cc1C(C)C
InChIInChI=1S/2C11H20N2.C10H20N3.2C10H18N2/c1-7(2)11-9(5)13(8(3)4)10(6)12-11;1-7(2)11-9(5)12-13(8(3)4)10(11)6;1-7(2)10-9(5)13(8(3)4)11-12(10)6;1-7(2)10-6-12(8(3)4)11-9(10)5;1-7(2)10-6-11-12(8(3)4)9(10)5/h3*7-8H,1-6H3;2*6-8H,1-5H3/q;;+1;;
InChIKeyZPERJORVXLLEGA-UHFFFAOYSA-N
MW875.42 g/mol
LogP13.92
Rot. Bonds10

About 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole

2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole (PubChem CID 157330146) has the molecular formula C52H96N11+ and a molecular weight of 875.42 g/mol. Its IUPAC name is 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole.

Molecular Properties

Compound Name2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole
PubChem CID157330146
Molecular FormulaC52H96N11+
Molecular Weight875.42 g/mol
Exact Mass874.78
IUPAC Name2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole
SMILESCc1c(C(C)C)[n+](C)nn1C(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1nc(C(C)C)c(C)n1C(C)C.Cc1nn(C(C)C)c(C)c1C(C)C.Cc1nn(C(C)C)cc1C(C)C
InChIInChI=1S/2C11H20N2.C10H20N3.2C10H18N2/c1-7(2)11-9(5)13(8(3)4)10(6)12-11;1-7(2)11-9(5)12-13(8(3)4)10(11)6;1-7(2)10-9(5)13(8(3)4)11-12(10)6;1-7(2)10-6-12(8(3)4)11-9(10)5;1-7(2)10-6-11-12(8(3)4)9(10)5/h3*7-8H,1-6H3;2*6-8H,1-5H3/q;;+1;;
InChIKeyZPERJORVXLLEGA-UHFFFAOYSA-N
XLogP13.92
TPSA92.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.42
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole?
The IUPAC name of 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole (CID 157330146) is 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole.
What is the SMILES notation for 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole?
The canonical SMILES for 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole is Cc1c(C(C)C)[n+](C)nn1C(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1nc(C(C)C)c(C)n1C(C)C.Cc1nn(C(C)C)c(C)c1C(C)C.Cc1nn(C(C)C)cc1C(C)C.
What is the InChIKey of 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole?
The InChIKey is ZPERJORVXLLEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.C10H20N3.2C10H18N2/c1-7(2)11-9(5)13(8(3)4)10(6)12-11;1-7(2)11-9(5)12-13(8(3)4)10(11)6;1-7(2)10-9(5)13(8(3)4)11-12(10)6;1-7(2)10-6-12(8(3)4)11-9(10)5;1-7(2)10-6-11-12(8(3)4)9(10)5/h3*7-8H,1-6H3;2*6-8H,1-5H3/q;;+1;;.
What are the key properties of 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole?
2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole has a molecular weight of 875.42 g/mol, XLogP of 13.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,4-di(propan-2-yl)imidazole;3,5-dimethyl-1,4-di(propan-2-yl)pyrazole;1,4-dimethyl-3,5-di(propan-2-yl)triazol-1-ium;3-methyl-1,4-di(propan-2-yl)pyrazole;5-methyl-1,4-di(propan-2-yl)pyrazole is sourced from PubChem (CID 157330146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).