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

C40H36N12O4 — CID 161441185

IUPAC3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.CC(c1cccc(-c2ncc(O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/2C20H18N6O2/c2*1-13(14-4-3-5-15(8-14)20-21-10-17(27)11-22-20)19-18(28)6-7-26(24-19)16-9-23-25(2)12-16/h2*3-13,27H,1-2H3
InChIKeyVZHHVRSMTWCDII-UHFFFAOYSA-N
MW748.81 g/mol
LogP4.56
Rot. Bonds8

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

3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 161441185) has the molecular formula C40H36N12O4 and a molecular weight of 748.81 g/mol. Its IUPAC name is 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID161441185
Molecular FormulaC40H36N12O4
Molecular Weight748.81 g/mol
Exact Mass748.30
IUPAC Name3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.CC(c1cccc(-c2ncc(O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/2C20H18N6O2/c2*1-13(14-4-3-5-15(8-14)20-21-10-17(27)11-22-20)19-18(28)6-7-26(24-19)16-9-23-25(2)12-16/h2*3-13,27H,1-2H3
InChIKeyVZHHVRSMTWCDII-UHFFFAOYSA-N
XLogP4.56
TPSA197.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70905748
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
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
2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
CID 159895341
1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 158560102
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 161441185) is 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CC(c1cccc(-c2ncc(O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.CC(c1cccc(-c2ncc(O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.
What is the InChIKey of 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is VZHHVRSMTWCDII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N6O2/c2*1-13(14-4-3-5-15(8-14)20-21-10-17(27)11-22-20)19-18(28)6-7-26(24-19)16-9-23-25(2)12-16/h2*3-13,27H,1-2H3.
What are the key properties of 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 748.81 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 161441185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).