5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one

C21H17BrClFN4O2 — CID 26701139

IUPAC5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(c1ccc(F)cc1Br)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H17BrClFN4O2/c22-17-12-14(24)6-7-16(17)20(29)27-10-8-26(9-11-27)18-13-25-28(21(30)19(18)23)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKeyQCLCISIAXKFPBN-UHFFFAOYSA-N
MW491.75 g/mol
LogP3.75
Rot. Bonds3

About 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one

5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (PubChem CID 26701139) has the molecular formula C21H17BrClFN4O2 and a molecular weight of 491.75 g/mol. Its IUPAC name is 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
PubChem CID26701139
Molecular FormulaC21H17BrClFN4O2
Molecular Weight491.75 g/mol
Exact Mass490.02
IUPAC Name5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(c1ccc(F)cc1Br)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H17BrClFN4O2/c22-17-12-14(24)6-7-16(17)20(29)27-10-8-26(9-11-27)18-13-25-28(21(30)19(18)23)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKeyQCLCISIAXKFPBN-UHFFFAOYSA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 166185499
4-chloro-5-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26690054
4-chloro-2-phenyl-5-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 119270199
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29108150
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664163
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (CID 26701139) is 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is O=C(c1ccc(F)cc1Br)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is QCLCISIAXKFPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClFN4O2/c22-17-12-14(24)6-7-16(17)20(29)27-10-8-26(9-11-27)18-13-25-28(21(30)19(18)23)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2.
What are the key properties of 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 491.75 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 26701139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).