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

C18H28N4O — CID 53353878

IUPAC1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one
SMILESCCCn1ncc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc21
InChIInChI=1S/C18H28N4O/c1-6-7-21-15-11-20-22(16(23)14(15)10-19-21)13-8-17(2,3)12-18(4,5)9-13/h10-11,13H,6-9,12H2,1-5H3
InChIKeyYVVLAXVBAYWESH-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.78
Rot. Bonds3

About 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one

1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 53353878) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one
PubChem CID53353878
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one
SMILESCCCn1ncc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc21
InChIInChI=1S/C18H28N4O/c1-6-7-21-15-11-20-22(16(23)14(15)10-19-21)13-8-17(2,3)12-18(4,5)9-13/h10-11,13H,6-9,12H2,1-5H3
InChIKeyYVVLAXVBAYWESH-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 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one (CID 53353878) is 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one is CCCn1ncc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc21.
What is the InChIKey of 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is YVVLAXVBAYWESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-6-7-21-15-11-20-22(16(23)14(15)10-19-21)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 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one?
1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-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 1-propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 53353878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).