6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C27H27N9O — CID 59484933

IUPAC6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(-c5cnn(C6CCNCC6)c5)cn4)c3)n2)cn1
InChIInChI=1S/C27H27N9O/c1-34-17-23(15-31-34)25-5-6-26(37)36(33-25)16-19-3-2-4-20(11-19)27-29-12-21(13-30-27)22-14-32-35(18-22)24-7-9-28-10-8-24/h2-6,11-15,17-18,24,28H,7-10,16H2,1H3
InChIKeyJGKMFCZIRLRMFE-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.94
Rot. Bonds6

About 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 59484933) has the molecular formula C27H27N9O and a molecular weight of 493.58 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID59484933
Molecular FormulaC27H27N9O
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Name6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(-c5cnn(C6CCNCC6)c5)cn4)c3)n2)cn1
InChIInChI=1S/C27H27N9O/c1-34-17-23(15-31-34)25-5-6-26(37)36(33-25)16-19-3-2-4-20(11-19)27-29-12-21(13-30-27)22-14-32-35(18-22)24-7-9-28-10-8-24/h2-6,11-15,17-18,24,28H,7-10,16H2,1H3
InChIKeyJGKMFCZIRLRMFE-UHFFFAOYSA-N
XLogP2.94
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 59484933) is 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(-c5cnn(C6CCNCC6)c5)cn4)c3)n2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is JGKMFCZIRLRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O/c1-34-17-23(15-31-34)25-5-6-26(37)36(33-25)16-19-3-2-4-20(11-19)27-29-12-21(13-30-27)22-14-32-35(18-22)24-7-9-28-10-8-24/h2-6,11-15,17-18,24,28H,7-10,16H2,1H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 493.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 59484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).