4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one

C18H21BrN4O3 — CID 133303607

IUPAC4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1cc(C(=O)N2CCN(c3cnn(C)c(=O)c3Br)CC2)ccc1C
InChIInChI=1S/C18H21BrN4O3/c1-12-4-5-13(10-15(12)26-3)17(24)23-8-6-22(7-9-23)14-11-20-21(2)18(25)16(14)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyILUGADBPVANQBX-UHFFFAOYSA-N
MW421.30 g/mol
LogP1.82
Rot. Bonds3

About 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one

4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 133303607) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID133303607
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1cc(C(=O)N2CCN(c3cnn(C)c(=O)c3Br)CC2)ccc1C
InChIInChI=1S/C18H21BrN4O3/c1-12-4-5-13(10-15(12)26-3)17(24)23-8-6-22(7-9-23)14-11-20-21(2)18(25)16(14)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyILUGADBPVANQBX-UHFFFAOYSA-N
XLogP1.82
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303256
4-bromo-5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303260
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133303451
(3-methoxy-4-methylphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297538
(3-methoxy-4-methylphenyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297540
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053129
1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133303562
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
4-bromo-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303219
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 133303607) is 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one is COc1cc(C(=O)N2CCN(c3cnn(C)c(=O)c3Br)CC2)ccc1C.
What is the InChIKey of 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is ILUGADBPVANQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-12-4-5-13(10-15(12)26-3)17(24)23-8-6-22(7-9-23)14-11-20-21(2)18(25)16(14)19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 421.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).