4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one

C22H21N5O3 — CID 170041142

IUPAC4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4cnn(C5CCOCC5)c4nn3)c(O)c2)cc1=O
InChIInChI=1S/C22H21N5O3/c1-26-7-4-15(12-21(26)29)14-2-3-18(20(28)11-14)19-10-16-13-23-27(22(16)25-24-19)17-5-8-30-9-6-17/h2-4,7,10-13,17,28H,5-6,8-9H2,1H3
InChIKeyQREGCDRDYPOTSY-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.92
Rot. Bonds3

About 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one

4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 170041142) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
PubChem CID170041142
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4cnn(C5CCOCC5)c4nn3)c(O)c2)cc1=O
InChIInChI=1S/C22H21N5O3/c1-26-7-4-15(12-21(26)29)14-2-3-18(20(28)11-14)19-10-16-13-23-27(22(16)25-24-19)17-5-8-30-9-6-17/h2-4,7,10-13,17,28H,5-6,8-9H2,1H3
InChIKeyQREGCDRDYPOTSY-UHFFFAOYSA-N
XLogP2.92
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one (CID 170041142) is 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one is Cn1ccc(-c2ccc(-c3cc4cnn(C5CCOCC5)c4nn3)c(O)c2)cc1=O.
What is the InChIKey of 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is QREGCDRDYPOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-26-7-4-15(12-21(26)29)14-2-3-18(20(28)11-14)19-10-16-13-23-27(22(16)25-24-19)17-5-8-30-9-6-17/h2-4,7,10-13,17,28H,5-6,8-9H2,1H3.
What are the key properties of 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one?
4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 403.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 170041142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).