5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole

C23H39N7+2 — CID 170290382

IUPAC5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1C(C)(C)C[n+]1ccc(C(C)(C)Cn2cc(C(C)(C)C)c[n+]2C)n1C
InChIInChI=1S/C23H39N7/c1-21(2,3)18-13-26(8)30(14-18)15-22(4,5)19-11-12-29(28(19)10)16-23(6,7)20-24-17-25-27(20)9/h11-14,17H,15-16H2,1-10H3/q+2
InChIKeyYMIGCGXFURYMLL-UHFFFAOYSA-N
MW413.61 g/mol
LogP2.32
Rot. Bonds6

About 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole

5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole (PubChem CID 170290382) has the molecular formula C23H39N7+2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole
PubChem CID170290382
Molecular FormulaC23H39N7+2
Molecular Weight413.61 g/mol
Exact Mass413.33
IUPAC Name5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1C(C)(C)C[n+]1ccc(C(C)(C)Cn2cc(C(C)(C)C)c[n+]2C)n1C
InChIInChI=1S/C23H39N7/c1-21(2,3)18-13-26(8)30(14-18)15-22(4,5)19-11-12-29(28(19)10)16-23(6,7)20-24-17-25-27(20)9/h11-14,17H,15-16H2,1-10H3/q+2
InChIKeyYMIGCGXFURYMLL-UHFFFAOYSA-N
XLogP2.32
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole (CID 170290382) is 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole is Cn1ncnc1C(C)(C)C[n+]1ccc(C(C)(C)Cn2cc(C(C)(C)C)c[n+]2C)n1C.
What is the InChIKey of 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole?
The InChIKey is YMIGCGXFURYMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7/c1-21(2,3)18-13-26(8)30(14-18)15-22(4,5)19-11-12-29(28(19)10)16-23(6,7)20-24-17-25-27(20)9/h11-14,17H,15-16H2,1-10H3/q+2.
What are the key properties of 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole?
5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole has a molecular weight of 413.61 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[1-(4-tert-butyl-2-methylpyrazol-2-ium-1-yl)-2-methylpropan-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-methylpropan-2-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 170290382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).