2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride

C28H30Cl2N4O2 — CID 159868999

IUPAC2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride
SMILESCC[NH+]1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.[Cl-].[H][H]
InChIInChI=1S/C28H27ClN4O2.ClH.H2/c1-2-31-16-18-32(19-17-31)26-20-30-33(24-12-10-23(29)11-13-24)28(34)27(26)35-25-14-8-22(9-15-25)21-6-4-3-5-7-21;;/h3-15,20H,2,16-19H2,1H3;2*1H
InChIKeyVGFISUOSFQDXPX-UHFFFAOYSA-N
MW525.48 g/mol
LogP1.32
Rot. Bonds6

About 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride

2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride (PubChem CID 159868999) has the molecular formula C28H30Cl2N4O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride
PubChem CID159868999
Molecular FormulaC28H30Cl2N4O2
Molecular Weight525.48 g/mol
Exact Mass524.17
IUPAC Name2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride
SMILESCC[NH+]1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.[Cl-].[H][H]
InChIInChI=1S/C28H27ClN4O2.ClH.H2/c1-2-31-16-18-32(19-17-31)26-20-30-33(24-12-10-23(29)11-13-24)28(34)27(26)35-25-14-8-22(9-15-25)21-6-4-3-5-7-21;;/h3-15,20H,2,16-19H2,1H3;2*1H
InChIKeyVGFISUOSFQDXPX-UHFFFAOYSA-N
XLogP1.32
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 58585259
2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585389
4-[1-(4-methylphenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]piperazine-1-carbaldehyde
CID 58585347
2-(4-chlorophenyl)-4-(4-phenylphenoxy)-5-(4H-pyridin-1-yl)pyridazin-3-one
CID 143481445
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)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585342
2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one
CID 143481410
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 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride (CID 159868999) is 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride is CC[NH+]1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.[Cl-].[H][H].
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride?
The InChIKey is VGFISUOSFQDXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2.ClH.H2/c1-2-31-16-18-32(19-17-31)26-20-30-33(24-12-10-23(29)11-13-24)28(34)27(26)35-25-14-8-22(9-15-25)21-6-4-3-5-7-21;;/h3-15,20H,2,16-19H2,1H3;2*1H.
What are the key properties of 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride?
2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride has a molecular weight of 525.48 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride is sourced from PubChem (CID 159868999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).