5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one

C30H23BrClN5O2 — CID 166185499

IUPAC5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C30H23BrClN5O2/c31-21-8-6-7-20(17-21)26-18-24(23-11-4-5-12-25(23)34-26)29(38)36-15-13-35(14-16-36)27-19-33-37(30(39)28(27)32)22-9-2-1-3-10-22/h1-12,17-19H,13-16H2
InChIKeyJPBSKPQCLVGUCS-UHFFFAOYSA-N
MW600.90 g/mol
LogP5.83
Rot. Bonds4

About 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one

5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (PubChem CID 166185499) has the molecular formula C30H23BrClN5O2 and a molecular weight of 600.90 g/mol. Its IUPAC name is 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
PubChem CID166185499
Molecular FormulaC30H23BrClN5O2
Molecular Weight600.90 g/mol
Exact Mass599.07
IUPAC Name5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C30H23BrClN5O2/c31-21-8-6-7-20(17-21)26-18-24(23-11-4-5-12-25(23)34-26)29(38)36-15-13-35(14-16-36)27-19-33-37(30(39)28(27)32)22-9-2-1-3-10-22/h1-12,17-19H,13-16H2
InChIKeyJPBSKPQCLVGUCS-UHFFFAOYSA-N
XLogP5.83
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one with MolForge

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Related Compounds

[2-(3-bromophenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4554778
5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 26701139
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
[2-(3-methoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4256561
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
[2-(3-bromophenyl)quinolin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 40543105
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255
[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2220574
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
[2-(3-chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 1261463
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664163

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (CID 166185499) is 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is JPBSKPQCLVGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrClN5O2/c31-21-8-6-7-20(17-21)26-18-24(23-11-4-5-12-25(23)34-26)29(38)36-15-13-35(14-16-36)27-19-33-37(30(39)28(27)32)22-9-2-1-3-10-22/h1-12,17-19H,13-16H2.
What are the key properties of 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 600.90 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-bromophenyl)quinoline-4-carbonyl]piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 166185499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).