2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one

C28H28N4O2 — CID 143481410

IUPAC2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one
SMILESCc1ccc(-c2ccc(Oc3c(N4CCNCC4)cnn(-c4ccc(C)cc4)c3=O)cc2)cc1
InChIInChI=1S/C28H28N4O2/c1-20-3-7-22(8-4-20)23-9-13-25(14-10-23)34-27-26(31-17-15-29-16-18-31)19-30-32(28(27)33)24-11-5-21(2)6-12-24/h3-14,19,29H,15-18H2,1-2H3
InChIKeySYHIJZKLWNPUBT-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.72
Rot. Bonds5

About 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one

2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one (PubChem CID 143481410) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one
PubChem CID143481410
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one
SMILESCc1ccc(-c2ccc(Oc3c(N4CCNCC4)cnn(-c4ccc(C)cc4)c3=O)cc2)cc1
InChIInChI=1S/C28H28N4O2/c1-20-3-7-22(8-4-20)23-9-13-25(14-10-23)34-27-26(31-17-15-29-16-18-31)19-30-32(28(27)33)24-11-5-21(2)6-12-24/h3-14,19,29H,15-18H2,1-2H3
InChIKeySYHIJZKLWNPUBT-UHFFFAOYSA-N
XLogP4.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde
CID 58585347
2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 58585176
2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride
CID 10075021
2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585409
2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585218
2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride
CID 159868999
1-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]piperazine
CID 117210560
5-chloro-4-(4-methoxyphenoxy)-2-(4-methylphenyl)pyridazin-3-one
CID 1479652
4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 58585259
4-(4-methoxyphenoxy)-5-piperidin-1-yl-2-(4-propan-2-ylphenyl)pyridazin-3-one
CID 46172928
2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585389
4-cyclopentyloxy-2-(3-fluoro-5-methylphenyl)-5-piperazin-1-ylpyridazin-3-one
CID 118350566

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one (CID 143481410) is 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one is Cc1ccc(-c2ccc(Oc3c(N4CCNCC4)cnn(-c4ccc(C)cc4)c3=O)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is SYHIJZKLWNPUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-3-7-22(8-4-20)23-9-13-25(14-10-23)34-27-26(31-17-15-29-16-18-31)19-30-32(28(27)33)24-11-5-21(2)6-12-24/h3-14,19,29H,15-18H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one?
2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 452.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 143481410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).