6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one

C22H21BrN4O3 — CID 53081681

IUPAC6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-n2nc(N3CCN(C(=O)c4ccccc4Br)CC3)ccc2=O)cc1
InChIInChI=1S/C22H21BrN4O3/c1-30-17-8-6-16(7-9-17)27-21(28)11-10-20(24-27)25-12-14-26(15-13-25)22(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3
InChIKeyHETWLNJNNUJUIQ-UHFFFAOYSA-N
MW469.34 g/mol
LogP2.97
Rot. Bonds4

About 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one

6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one (PubChem CID 53081681) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
PubChem CID53081681
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-n2nc(N3CCN(C(=O)c4ccccc4Br)CC3)ccc2=O)cc1
InChIInChI=1S/C22H21BrN4O3/c1-30-17-8-6-16(7-9-17)27-21(28)11-10-20(24-27)25-12-14-26(15-13-25)22(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3
InChIKeyHETWLNJNNUJUIQ-UHFFFAOYSA-N
XLogP2.97
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromophenyl)-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883324
6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53081989
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
6-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 53081684
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
1-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]-N-methylpiperidine-4-carboxamide
CID 53070446
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51701517
(2-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396817

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one (CID 53081681) is 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-n2nc(N3CCN(C(=O)c4ccccc4Br)CC3)ccc2=O)cc1.
What is the InChIKey of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is HETWLNJNNUJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-30-17-8-6-16(7-9-17)27-21(28)11-10-20(24-27)25-12-14-26(15-13-25)22(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3.
What are the key properties of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one?
6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 469.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 53081681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).