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

C25H21N7O2 — CID 70871759

IUPAC3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCOc1cnccc1-c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C25H21N7O2/c1-31-16-20(14-29-31)32-9-7-23(33)22(30-32)11-17-4-3-5-18(10-17)25-27-12-19(13-28-25)21-6-8-26-15-24(21)34-2/h3-10,12-16H,11H2,1-2H3
InChIKeyUMVHVAOTYRXHHM-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.08
Rot. Bonds6

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

3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70871759) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID70871759
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCOc1cnccc1-c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C25H21N7O2/c1-31-16-20(14-29-31)32-9-7-23(33)22(30-32)11-17-4-3-5-18(10-17)25-27-12-19(13-28-25)21-6-8-26-15-24(21)34-2/h3-10,12-16H,11H2,1-2H3
InChIKeyUMVHVAOTYRXHHM-UHFFFAOYSA-N
XLogP3.08
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354
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-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
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-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871634
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-methylpyrazol-4-yl)-3-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyridazin-4-one
CID 53308325
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70871759) is 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is COc1cnccc1-c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is UMVHVAOTYRXHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-31-16-20(14-29-31)32-9-7-23(33)22(30-32)11-17-4-3-5-18(10-17)25-27-12-19(13-28-25)21-6-8-26-15-24(21)34-2/h3-10,12-16H,11H2,1-2H3.
What are the key properties of 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 451.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70871759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).