2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one

C29H27BrN4O2 — CID 121051087

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27BrN4O2/c30-25-13-11-22(12-14-25)26-15-16-27(35)34(31-26)21-28(36)32-17-19-33(20-18-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,29H,17-21H2
InChIKeyZOOUZBISZXAHKI-UHFFFAOYSA-N
MW543.47 g/mol
LogP4.61
Rot. Bonds6

About 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one (PubChem CID 121051087) has the molecular formula C29H27BrN4O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
PubChem CID121051087
Molecular FormulaC29H27BrN4O2
Molecular Weight543.47 g/mol
Exact Mass542.13
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27BrN4O2/c30-25-13-11-22(12-14-25)26-15-16-27(35)34(31-26)21-28(36)32-17-19-33(20-18-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,29H,17-21H2
InChIKeyZOOUZBISZXAHKI-UHFFFAOYSA-N
XLogP4.61
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)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-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 121051527
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
CID 16885757
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
6-(4-bromophenyl)-2-[2-oxo-2-[(2R)-2-phenylmorpholin-4-yl]ethyl]pyridazin-3-one
CID 52898852
N-butan-2-yl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 55830035
6-(3-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7659757
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
CID 30935960
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one (CID 121051087) is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one is O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
The InChIKey is ZOOUZBISZXAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O2/c30-25-13-11-22(12-14-25)26-15-16-27(35)34(31-26)21-28(36)32-17-19-33(20-18-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,29H,17-21H2.
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one?
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one has a molecular weight of 543.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one is sourced from PubChem (CID 121051087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).