2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one

C22H29N5O2 — CID 990460

IUPAC2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one
SMILESCCOc1ccc(-n2nc3c(=O)n(CCN4CCCCC4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H29N5O2/c1-4-29-19-10-8-18(9-11-19)27-17(3)20-16(2)23-26(22(28)21(20)24-27)15-14-25-12-6-5-7-13-25/h8-11H,4-7,12-15H2,1-3H3
InChIKeyVNFULSHVENLOSX-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.08
Rot. Bonds6

About 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one

2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 990460) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one
PubChem CID990460
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one
SMILESCCOc1ccc(-n2nc3c(=O)n(CCN4CCCCC4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H29N5O2/c1-4-29-19-10-8-18(9-11-19)27-17(3)20-16(2)23-26(22(28)21(20)24-27)15-14-25-12-6-5-7-13-25/h8-11H,4-7,12-15H2,1-3H3
InChIKeyVNFULSHVENLOSX-UHFFFAOYSA-N
XLogP3.08
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one (CID 990460) is 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one is CCOc1ccc(-n2nc3c(=O)n(CCN4CCCCC4)nc(C)c3c2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is VNFULSHVENLOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-29-19-10-8-18(9-11-19)27-17(3)20-16(2)23-26(22(28)21(20)24-27)15-14-25-12-6-5-7-13-25/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one?
2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 395.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3,4-dimethyl-6-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 990460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).