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

C6H6N3+ — CID 153427122

IUPAC3aH-pyrazolo[1,5-b]pyridazin-8-ium
SMILESC1=CC2C=CN=[N+]2N=C1
InChIInChI=1S/C6H6N3/c1-2-6-3-5-8-9(6)7-4-1/h1-6H/q+1
InChIKeyBJEIWZQRUJKXCQ-UHFFFAOYSA-N
MW120.13 g/mol
LogP0.90
Rot. Bonds

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

3aH-pyrazolo[1,5-b]pyridazin-8-ium (PubChem CID 153427122) has the molecular formula C6H6N3+ and a molecular weight of 120.13 g/mol. Its IUPAC name is 3aH-pyrazolo[1,5-b]pyridazin-8-ium.

Molecular Properties

Compound Name3aH-pyrazolo[1,5-b]pyridazin-8-ium
PubChem CID153427122
Molecular FormulaC6H6N3+
Molecular Weight120.13 g/mol
Exact Mass120.06
IUPAC Name3aH-pyrazolo[1,5-b]pyridazin-8-ium
SMILESC1=CC2C=CN=[N+]2N=C1
InChIInChI=1S/C6H6N3/c1-2-6-3-5-8-9(6)7-4-1/h1-6H/q+1
InChIKeyBJEIWZQRUJKXCQ-UHFFFAOYSA-N
XLogP0.90
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 50.90
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

1,8a-Dihydro-5-azaindolizine
CID 129673103
7aH-pyrazolo[4,3-b]pyridine
CID 53422661

Frequently Asked Questions

What is the IUPAC name of 3aH-pyrazolo[1,5-b]pyridazin-8-ium?
The IUPAC name of 3aH-pyrazolo[1,5-b]pyridazin-8-ium (CID 153427122) is 3aH-pyrazolo[1,5-b]pyridazin-8-ium.
What is the SMILES notation for 3aH-pyrazolo[1,5-b]pyridazin-8-ium?
The canonical SMILES for 3aH-pyrazolo[1,5-b]pyridazin-8-ium is C1=CC2C=CN=[N+]2N=C1.
What is the InChIKey of 3aH-pyrazolo[1,5-b]pyridazin-8-ium?
The InChIKey is BJEIWZQRUJKXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N3/c1-2-6-3-5-8-9(6)7-4-1/h1-6H/q+1.
What are the key properties of 3aH-pyrazolo[1,5-b]pyridazin-8-ium?
3aH-pyrazolo[1,5-b]pyridazin-8-ium has a molecular weight of 120.13 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-pyrazolo[1,5-b]pyridazin-8-ium is sourced from PubChem (CID 153427122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).