4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile

C22H15N5O2 — CID 70871614

IUPAC4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc(=O)c(Cc3cccc(-c4ncc(O)cn4)c3)n2)cc1
InChIInChI=1S/C22H15N5O2/c23-12-15-4-6-18(7-5-15)27-9-8-21(29)20(26-27)11-16-2-1-3-17(10-16)22-24-13-19(28)14-25-22/h1-10,13-14,28H,11H2
InChIKeyDIROVMLYSGUVLL-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.86
Rot. Bonds4

About 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile

4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile (PubChem CID 70871614) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
PubChem CID70871614
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC Name4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc(=O)c(Cc3cccc(-c4ncc(O)cn4)c3)n2)cc1
InChIInChI=1S/C22H15N5O2/c23-12-15-4-6-18(7-5-15)27-9-8-21(29)20(26-27)11-16-2-1-3-17(10-16)22-24-13-19(28)14-25-22/h1-10,13-14,28H,11H2
InChIKeyDIROVMLYSGUVLL-UHFFFAOYSA-N
XLogP2.86
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871526
3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871473
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
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184
1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
CID 70871371
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
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
3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67322269
1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871481
3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile
CID 67321849

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile (CID 70871614) is 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile is N#Cc1ccc(-n2ccc(=O)c(Cc3cccc(-c4ncc(O)cn4)c3)n2)cc1.
What is the InChIKey of 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The InChIKey is DIROVMLYSGUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c23-12-15-4-6-18(7-5-15)27-9-8-21(29)20(26-27)11-16-2-1-3-17(10-16)22-24-13-19(28)14-25-22/h1-10,13-14,28H,11H2.
What are the key properties of 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile has a molecular weight of 381.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile is sourced from PubChem (CID 70871614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).