2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one

C18H28N4O — CID 53353879

IUPAC2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one
SMILESCCCn1cc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc2n1
InChIInChI=1S/C18H28N4O/c1-6-7-21-11-14-15(20-21)10-19-22(16(14)23)13-8-17(2,3)12-18(4,5)9-13/h10-11,13H,6-9,12H2,1-5H3
InChIKeyAVRJCVJBBAXEGT-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.78
Rot. Bonds3

About 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one

2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 53353879) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one
PubChem CID53353879
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one
SMILESCCCn1cc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc2n1
InChIInChI=1S/C18H28N4O/c1-6-7-21-11-14-15(20-21)10-19-22(16(14)23)13-8-17(2,3)12-18(4,5)9-13/h10-11,13H,6-9,12H2,1-5H3
InChIKeyAVRJCVJBBAXEGT-UHFFFAOYSA-N
XLogP3.78
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one (CID 53353879) is 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one is CCCn1cc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc2n1.
What is the InChIKey of 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is AVRJCVJBBAXEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-6-7-21-11-14-15(20-21)10-19-22(16(14)23)13-8-17(2,3)12-18(4,5)9-13/h10-11,13H,6-9,12H2,1-5H3.
What are the key properties of 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one?
2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 316.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 53353879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).