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

C23H24N6O2 — CID 67379300

IUPAC3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(C)COc1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C23H24N6O2/c1-16(2)15-31-20-12-24-23(25-13-20)18-6-4-5-17(9-18)10-21-22(30)7-8-29(27-21)19-11-26-28(3)14-19/h4-9,11-14,16H,10,15H2,1-3H3
InChIKeyNAIFYRZHWQZNLP-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.05
Rot. Bonds7

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

3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 67379300) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID67379300
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(C)COc1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C23H24N6O2/c1-16(2)15-31-20-12-24-23(25-13-20)18-6-4-5-17(9-18)10-21-22(30)7-8-29(27-21)19-11-26-28(3)14-19/h4-9,11-14,16H,10,15H2,1-3H3
InChIKeyNAIFYRZHWQZNLP-UHFFFAOYSA-N
XLogP3.05
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871634
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67322269
3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871759
tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
CID 67321539
4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 67380315
1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
CID 70871422

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 67379300) is 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CC(C)COc1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is NAIFYRZHWQZNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-16(2)15-31-20-12-24-23(25-13-20)18-6-4-5-17(9-18)10-21-22(30)7-8-29(27-21)19-11-26-28(3)14-19/h4-9,11-14,16H,10,15H2,1-3H3.
What are the key properties of 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 416.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 67379300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).