1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one

C23H22N6O3 — CID 70905751

IUPAC1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(OC3COC3)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C23H22N6O3/c1-15(22-21(30)6-7-29(27-22)18-9-26-28(2)12-18)16-4-3-5-17(8-16)23-24-10-19(11-25-23)32-20-13-31-14-20/h3-12,15,20H,13-14H2,1-2H3
InChIKeyOUIRUVKRGRHQJV-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.35
Rot. Bonds6

About 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one

1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one (PubChem CID 70905751) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
PubChem CID70905751
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(OC3COC3)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C23H22N6O3/c1-15(22-21(30)6-7-29(27-22)18-9-26-28(2)12-18)16-4-3-5-17(8-16)23-24-10-19(11-25-23)32-20-13-31-14-20/h3-12,15,20H,13-14H2,1-2H3
InChIKeyOUIRUVKRGRHQJV-UHFFFAOYSA-N
XLogP2.35
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 74766527
3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 161441185
3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70905748
1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one
CID 70905832
3-[(1S)-1-[3-[5-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871710
3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871404
3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871960
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 158560102
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
CID 159895341
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one (CID 70905751) is 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one is CC(c1cccc(-c2ncc(OC3COC3)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The InChIKey is OUIRUVKRGRHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-15(22-21(30)6-7-29(27-22)18-9-26-28(2)12-18)16-4-3-5-17(8-16)23-24-10-19(11-25-23)32-20-13-31-14-20/h3-12,15,20H,13-14H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one has a molecular weight of 430.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one is sourced from PubChem (CID 70905751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).