3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium

C10H14N3+ — CID 153470653

IUPAC3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium
SMILESCC(C)(C)C1=CN=[N+]2N=CC=CC12
InChIInChI=1S/C10H14N3/c1-10(2,3)8-7-12-13-9(8)5-4-6-11-13/h4-7,9H,1-3H3/q+1
InChIKeyVULUPSKVWPSAPZ-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.32
Rot. Bonds

About 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium

3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium (PubChem CID 153470653) has the molecular formula C10H14N3+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium.

Molecular Properties

Compound Name3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium
PubChem CID153470653
Molecular FormulaC10H14N3+
Molecular Weight176.24 g/mol
Exact Mass176.12
IUPAC Name3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium
SMILESCC(C)(C)C1=CN=[N+]2N=CC=CC12
InChIInChI=1S/C10H14N3/c1-10(2,3)8-7-12-13-9(8)5-4-6-11-13/h4-7,9H,1-3H3/q+1
InChIKeyVULUPSKVWPSAPZ-UHFFFAOYSA-N
XLogP2.32
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 58332173
4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium
CID 164758096
5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 167350353

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium?
The IUPAC name of 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium (CID 153470653) is 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium.
What is the SMILES notation for 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium?
The canonical SMILES for 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium is CC(C)(C)C1=CN=[N+]2N=CC=CC12.
What is the InChIKey of 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium?
The InChIKey is VULUPSKVWPSAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3/c1-10(2,3)8-7-12-13-9(8)5-4-6-11-13/h4-7,9H,1-3H3/q+1.
What are the key properties of 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium?
3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium has a molecular weight of 176.24 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium is sourced from PubChem (CID 153470653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).