4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine

C17H18N7O+ — CID 71477662

IUPAC4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine
SMILESC1=N[N+](C(COCc2ccncc2)(n2cccn2)n2cccn2)=CC1
InChIInChI=1S/C17H18N7O/c1-6-19-22(11-1)17(23-12-2-7-20-23,24-13-3-8-21-24)15-25-14-16-4-9-18-10-5-16/h1-2,4-13H,3,14-15H2/q+1
InChIKeyVEXYAZHCBFKZTE-UHFFFAOYSA-N
MW336.38 g/mol
LogP1.32
Rot. Bonds7

About 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine

4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine (PubChem CID 71477662) has the molecular formula C17H18N7O+ and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine.

Molecular Properties

Compound Name4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine
PubChem CID71477662
Molecular FormulaC17H18N7O+
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine
SMILESC1=N[N+](C(COCc2ccncc2)(n2cccn2)n2cccn2)=CC1
InChIInChI=1S/C17H18N7O/c1-6-19-22(11-1)17(23-12-2-7-20-23,24-13-3-8-21-24)15-25-14-16-4-9-18-10-5-16/h1-2,4-13H,3,14-15H2/q+1
InChIKeyVEXYAZHCBFKZTE-UHFFFAOYSA-N
XLogP1.32
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.32
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 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine?
The IUPAC name of 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine (CID 71477662) is 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine.
What is the SMILES notation for 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine?
The canonical SMILES for 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine is C1=N[N+](C(COCc2ccncc2)(n2cccn2)n2cccn2)=CC1.
What is the InChIKey of 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine?
The InChIKey is VEXYAZHCBFKZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N7O/c1-6-19-22(11-1)17(23-12-2-7-20-23,24-13-3-8-21-24)15-25-14-16-4-9-18-10-5-16/h1-2,4-13H,3,14-15H2/q+1.
What are the key properties of 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine?
4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine has a molecular weight of 336.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine is sourced from PubChem (CID 71477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).