2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one

C27H26ClN4O2+ — CID 58585342

IUPAC2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
SMILESC[C@@H]1C[NH2+]CCN1c1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-19-17-29-15-16-31(19)25-18-30-32(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/h2-14,18-19,29H,15-17H2,1H3/p+1/t19-/m1/s1
InChIKeyROEPRJCBTIWISR-LJQANCHMSA-O
MW473.98 g/mol
LogP4.12
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one

2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one (PubChem CID 58585342) has the molecular formula C27H26ClN4O2+ and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
PubChem CID58585342
Molecular FormulaC27H26ClN4O2+
Molecular Weight473.98 g/mol
Exact Mass473.17
IUPAC Name2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
SMILESC[C@@H]1C[NH2+]CCN1c1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-19-17-29-15-16-31(19)25-18-30-32(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/h2-14,18-19,29H,15-17H2,1H3/p+1/t19-/m1/s1
InChIKeyROEPRJCBTIWISR-LJQANCHMSA-O
XLogP4.12
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-4-(4-phenylphenoxy)-5-(4H-pyridin-1-yl)pyridazin-3-one
CID 143481445
2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585389
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
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
5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 58585370
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-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
5-[[(2R)-1-aminopropan-2-yl]amino]-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one
CID 71103500

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one (CID 58585342) is 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one is C[C@@H]1C[NH2+]CCN1c1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
The InChIKey is ROEPRJCBTIWISR-LJQANCHMSA-O. The full InChI is InChI=1S/C27H25ClN4O2/c1-19-17-29-15-16-31(19)25-18-30-32(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/h2-14,18-19,29H,15-17H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one has a molecular weight of 473.98 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(2R)-2-methylpiperazin-4-ium-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one is sourced from PubChem (CID 58585342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).