1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one

C21H21N7O2 — CID 70905832

IUPAC1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncn(C3COC3)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C21H21N7O2/c1-14(20-19(29)6-7-27(24-20)17-9-23-26(2)10-17)15-4-3-5-16(8-15)21-22-13-28(25-21)18-11-30-12-18/h3-10,13-14,18H,11-12H2,1-2H3
InChIKeyHJKNNZBSJXKAOU-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.95
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one

1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one (PubChem CID 70905832) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one
PubChem CID70905832
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncn(C3COC3)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C21H21N7O2/c1-14(20-19(29)6-7-27(24-20)17-9-23-26(2)10-17)15-4-3-5-16(8-15)21-22-13-28(25-21)18-11-30-12-18/h3-10,13-14,18H,11-12H2,1-2H3
InChIKeyHJKNNZBSJXKAOU-UHFFFAOYSA-N
XLogP1.95
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 70905751
3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 161441185
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-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871404
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-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871960
2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
CID 159895341
3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871403
1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
CID 70871422
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 158560102

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one?
The IUPAC name of 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) is 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one is CC(c1cccc(-c2ncn(C3COC3)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one?
The InChIKey is HJKNNZBSJXKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-14(20-19(29)6-7-27(24-20)17-9-23-26(2)10-17)15-4-3-5-16(8-15)21-22-13-28(25-21)18-11-30-12-18/h3-10,13-14,18H,11-12H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one?
1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one has a molecular weight of 403.45 g/mol, XLogP of 1.95, 5 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-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one is sourced from PubChem (CID 70905832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).