1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one

C25H40N9O2+ — CID 159763116

IUPAC1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH][n+](C(C)(C)C)nc21.CC(C)(C)n1ncc2cnn(C(C)(C)C)c2c1=O
InChIInChI=1S/C13H20N4O.C12H19N5O/c1-12(2,3)16-10-9(7-14-16)8-15-17(11(10)18)13(4,5)6;1-11(2,3)16-9-8(7-13-16)10(18)15-17(14-9)12(4,5)6/h7-8H,1-6H3;7H,1-6H3/p+1
InChIKeyCWTDIBJZSQPXGB-UHFFFAOYSA-O
MW498.66 g/mol
LogP3.02
Rot. Bonds

About 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one

1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one (PubChem CID 159763116) has the molecular formula C25H40N9O2+ and a molecular weight of 498.66 g/mol. Its IUPAC name is 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one.

Molecular Properties

Compound Name1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one
PubChem CID159763116
Molecular FormulaC25H40N9O2+
Molecular Weight498.66 g/mol
Exact Mass498.33
IUPAC Name1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH][n+](C(C)(C)C)nc21.CC(C)(C)n1ncc2cnn(C(C)(C)C)c2c1=O
InChIInChI=1S/C13H20N4O.C12H19N5O/c1-12(2,3)16-10-9(7-14-16)8-15-17(11(10)18)13(4,5)6;1-11(2,3)16-9-8(7-13-16)10(18)15-17(14-9)12(4,5)6/h7-8H,1-6H3;7H,1-6H3/p+1
InChIKeyCWTDIBJZSQPXGB-UHFFFAOYSA-O
XLogP3.02
TPSA120.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one?
The IUPAC name of 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one (CID 159763116) is 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one.
What is the SMILES notation for 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one?
The canonical SMILES for 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one is CC(C)(C)n1ncc2c(=O)[nH][n+](C(C)(C)C)nc21.CC(C)(C)n1ncc2cnn(C(C)(C)C)c2c1=O.
What is the InChIKey of 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one?
The InChIKey is CWTDIBJZSQPXGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4O.C12H19N5O/c1-12(2,3)16-10-9(7-14-16)8-15-17(11(10)18)13(4,5)6;1-11(2,3)16-9-8(7-13-16)10(18)15-17(14-9)12(4,5)6/h7-8H,1-6H3;7H,1-6H3/p+1.
What are the key properties of 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one?
1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one has a molecular weight of 498.66 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butylpyrazolo[4,5-d]pyridazin-7-one;2,7-ditert-butyl-3H-pyrazolo[5,4-d]triazin-2-ium-4-one is sourced from PubChem (CID 159763116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).