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

C21H18F2N6O2 — CID 70905748

IUPAC3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(OC(F)F)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C21H18F2N6O2/c1-13(19-18(30)6-7-29(27-19)16-9-26-28(2)12-16)14-4-3-5-15(8-14)20-24-10-17(11-25-20)31-21(22)23/h3-13,21H,1-2H3
InChIKeyHETMYYVHTNSRBQ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.18
Rot. Bonds6

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

3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70905748) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID70905748
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(OC(F)F)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C21H18F2N6O2/c1-13(19-18(30)6-7-29(27-19)16-9-26-28(2)12-16)14-4-3-5-15(8-14)20-24-10-17(11-25-20)31-21(22)23/h3-13,21H,1-2H3
InChIKeyHETMYYVHTNSRBQ-UHFFFAOYSA-N
XLogP3.18
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-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
1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 70905751
3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871960
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
1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 158560102
2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
CID 159895341
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
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 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70905748) is 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CC(c1cccc(-c2ncc(OC(F)F)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.
What is the InChIKey of 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is HETMYYVHTNSRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-13(19-18(30)6-7-29(27-19)16-9-26-28(2)12-16)14-4-3-5-15(8-14)20-24-10-17(11-25-20)31-21(22)23/h3-13,21H,1-2H3.
What are the key properties of 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 424.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70905748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).