2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride

C27H26Cl2N4O2 — CID 10075021

IUPAC2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride
SMILESCN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C27H25ClN4O2.ClH/c1-30-15-17-31(18-16-30)25-19-29-32(23-11-9-22(28)10-12-23)27(33)26(25)34-24-13-7-21(8-14-24)20-5-3-2-4-6-20;/h2-14,19H,15-18H2,1H3;1H
InChIKeyDVCFPYBOAXAVQW-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.52
Rot. Bonds5

About 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride

2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride (PubChem CID 10075021) has the molecular formula C27H26Cl2N4O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride
PubChem CID10075021
Molecular FormulaC27H26Cl2N4O2
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride
SMILESCN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C27H25ClN4O2.ClH/c1-30-15-17-31(18-16-30)25-19-29-32(23-11-9-22(28)10-12-23)27(33)26(25)34-24-13-7-21(8-14-24)20-5-3-2-4-6-20;/h2-14,19H,15-18H2,1H3;1H
InChIKeyDVCFPYBOAXAVQW-UHFFFAOYSA-N
XLogP5.52
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585218
2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 58585176
2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585409
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
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
2-(4-chlorophenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;molecular hydrogen;chloride
CID 159868999
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
4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
CID 58585379
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride (CID 10075021) is 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride is CN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride?
The InChIKey is DVCFPYBOAXAVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2.ClH/c1-30-15-17-31(18-16-30)25-19-29-32(23-11-9-22(28)10-12-23)27(33)26(25)34-24-13-7-21(8-14-24)20-5-3-2-4-6-20;/h2-14,19H,15-18H2,1H3;1H.
What are the key properties of 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride?
2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride has a molecular weight of 509.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one;hydrochloride is sourced from PubChem (CID 10075021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).