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

C23H20N8O — CID 67344539

IUPAC1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-c2cnc(-c3cccc(Cc4nn(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C23H20N8O/c1-29-14-19(12-26-29)18-10-24-23(25-11-18)17-5-3-4-16(8-17)9-21-22(32)6-7-31(28-21)20-13-27-30(2)15-20/h3-8,10-15H,9H2,1-2H3
InChIKeyOVAWQHAQACFQNM-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.41
Rot. Bonds5

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

1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 67344539) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
PubChem CID67344539
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-c2cnc(-c3cccc(Cc4nn(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C23H20N8O/c1-29-14-19(12-26-29)18-10-24-23(25-11-18)17-5-3-4-16(8-17)9-21-22(32)6-7-31(28-21)20-13-27-30(2)15-20/h3-8,10-15H,9H2,1-2H3
InChIKeyOVAWQHAQACFQNM-UHFFFAOYSA-N
XLogP2.41
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 67344539) is 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is Cn1cc(-c2cnc(-c3cccc(Cc4nn(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is OVAWQHAQACFQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-29-14-19(12-26-29)18-10-24-23(25-11-18)17-5-3-4-16(8-17)9-21-22(32)6-7-31(28-21)20-13-27-30(2)15-20/h3-8,10-15H,9H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 424.47 g/mol, XLogP of 2.41, 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-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 67344539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).