5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one

C28H25ClFN5O3 — CID 58585207

IUPAC5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one
SMILESCC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)c(N)c3)cc2)CC1
InChIInChI=1S/C28H25ClFN5O3/c1-18(36)33-12-14-34(15-13-33)26-17-32-35(22-7-5-21(29)6-8-22)28(37)27(26)38-23-9-2-19(3-10-23)20-4-11-24(30)25(31)16-20/h2-11,16-17H,12-15,31H2,1H3
InChIKeyDQDKBLRFZAJMLA-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.74
Rot. Bonds5

About 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one

5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one (PubChem CID 58585207) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one
PubChem CID58585207
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Name5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one
SMILESCC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)c(N)c3)cc2)CC1
InChIInChI=1S/C28H25ClFN5O3/c1-18(36)33-12-14-34(15-13-33)26-17-32-35(22-7-5-21(29)6-8-22)28(37)27(26)38-23-9-2-19(3-10-23)20-4-11-24(30)25(31)16-20/h2-11,16-17H,12-15,31H2,1H3
InChIKeyDQDKBLRFZAJMLA-UHFFFAOYSA-N
XLogP4.74
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one (CID 58585207) is 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one is CC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)c(N)c3)cc2)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one?
The InChIKey is DQDKBLRFZAJMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-18(36)33-12-14-34(15-13-33)26-17-32-35(22-7-5-21(29)6-8-22)28(37)27(26)38-23-9-2-19(3-10-23)20-4-11-24(30)25(31)16-20/h2-11,16-17H,12-15,31H2,1H3.
What are the key properties of 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one?
5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one has a molecular weight of 533.99 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-4-[4-(3-amino-4-fluorophenyl)phenoxy]-2-(4-chlorophenyl)pyridazin-3-one is sourced from PubChem (CID 58585207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).