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

C27H24N6O — CID 67341644

IUPAC1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(CCc5ccccc5)cn4)c3)n2)cn1
InChIInChI=1S/C27H24N6O/c1-32-19-24(18-30-32)33-13-12-26(34)25(31-33)15-21-8-5-9-23(14-21)27-28-16-22(17-29-27)11-10-20-6-3-2-4-7-20/h2-9,12-14,16-19H,10-11,15H2,1H3
InChIKeyIBXRABPLHXNPDA-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.80
Rot. Bonds7

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

1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 67341644) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
PubChem CID67341644
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(CCc5ccccc5)cn4)c3)n2)cn1
InChIInChI=1S/C27H24N6O/c1-32-19-24(18-30-32)33-13-12-26(34)25(31-33)15-21-8-5-9-23(14-21)27-28-16-22(17-29-27)11-10-20-6-3-2-4-7-20/h2-9,12-14,16-19H,10-11,15H2,1H3
InChIKeyIBXRABPLHXNPDA-UHFFFAOYSA-N
XLogP3.80
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 67341644) is 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(CCc5ccccc5)cn4)c3)n2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is IBXRABPLHXNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-32-19-24(18-30-32)33-13-12-26(34)25(31-33)15-21-8-5-9-23(14-21)27-28-16-22(17-29-27)11-10-20-6-3-2-4-7-20/h2-9,12-14,16-19H,10-11,15H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 448.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 67341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).