4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde

C28H26N4O3 — CID 58585347

IUPAC4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccc(-n2ncc(N3CCN(C=O)CC3)c(Oc3ccc(-c4ccccc4)cc3)c2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-21-7-11-24(12-8-21)32-28(34)27(26(19-29-32)31-17-15-30(20-33)16-18-31)35-25-13-9-23(10-14-25)22-5-3-2-4-6-22/h2-14,19-20H,15-18H2,1H3
InChIKeyIYMSPHBZSJJXMX-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.28
Rot. Bonds6

About 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde

4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde (PubChem CID 58585347) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde
PubChem CID58585347
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccc(-n2ncc(N3CCN(C=O)CC3)c(Oc3ccc(-c4ccccc4)cc3)c2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-21-7-11-24(12-8-21)32-28(34)27(26(19-29-32)31-17-15-30(20-33)16-18-31)35-25-13-9-23(10-14-25)22-5-3-2-4-6-22/h2-14,19-20H,15-18H2,1H3
InChIKeyIYMSPHBZSJJXMX-UHFFFAOYSA-N
XLogP4.28
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one
CID 143481410
2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride
CID 10075021
2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585218
2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585409
2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride
CID 159868999
2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585389
4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 58585259
2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 58585176
2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-imidazol-1-ylpyridazin-3-one;2-(4-chlorophenyl)-5-imidazol-1-yl-4-(4-phenylphenoxy)pyridazin-3-one;2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 161410898
2-(4-chlorophenyl)-4-(4-phenylphenoxy)-5-(4H-pyridin-1-yl)pyridazin-3-one
CID 143481445
2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585342
4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
CID 58585379

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde (CID 58585347) is 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde is Cc1ccc(-n2ncc(N3CCN(C=O)CC3)c(Oc3ccc(-c4ccccc4)cc3)c2=O)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is IYMSPHBZSJJXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-21-7-11-24(12-8-21)32-28(34)27(26(19-29-32)31-17-15-30(20-33)16-18-31)35-25-13-9-23(10-14-25)22-5-3-2-4-6-22/h2-14,19-20H,15-18H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde?
4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 466.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 58585347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).