5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one

C9H12N4O — CID 18919109

IUPAC5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC(C)(C)n1ncc2[nH]ncc2c1=O
InChIInChI=1S/C9H12N4O/c1-9(2,3)13-8(14)6-4-10-12-7(6)5-11-13/h4-5H,1-3H3,(H,10,12)
InChIKeyDOCYVGFTYXCRIV-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.87
Rot. Bonds

About 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one

5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 18919109) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID18919109
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC(C)(C)n1ncc2[nH]ncc2c1=O
InChIInChI=1S/C9H12N4O/c1-9(2,3)13-8(14)6-4-10-12-7(6)5-11-13/h4-5H,1-3H3,(H,10,12)
InChIKeyDOCYVGFTYXCRIV-UHFFFAOYSA-N
XLogP0.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one (CID 18919109) is 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one is CC(C)(C)n1ncc2[nH]ncc2c1=O.
What is the InChIKey of 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is DOCYVGFTYXCRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-9(2,3)13-8(14)6-4-10-12-7(6)5-11-13/h4-5H,1-3H3,(H,10,12).
What are the key properties of 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one?
5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 192.22 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 18919109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).