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

C21H18BrClN4O2 — CID 2209414

IUPAC5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H18BrClN4O2/c22-16-6-4-5-15(13-16)20(28)26-11-9-25(10-12-26)18-14-24-27(21(29)19(18)23)17-7-2-1-3-8-17/h1-8,13-14H,9-12H2
InChIKeyKRLHGIKPDMVBBC-UHFFFAOYSA-N
MW473.76 g/mol
LogP3.61
Rot. Bonds3

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

5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (PubChem CID 2209414) has the molecular formula C21H18BrClN4O2 and a molecular weight of 473.76 g/mol. Its IUPAC name is 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
PubChem CID2209414
Molecular FormulaC21H18BrClN4O2
Molecular Weight473.76 g/mol
Exact Mass472.03
IUPAC Name5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H18BrClN4O2/c22-16-6-4-5-15(13-16)20(28)26-11-9-25(10-12-26)18-14-24-27(21(29)19(18)23)17-7-2-1-3-8-17/h1-8,13-14H,9-12H2
InChIKeyKRLHGIKPDMVBBC-UHFFFAOYSA-N
XLogP3.61
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (CID 2209414) is 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is O=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is KRLHGIKPDMVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O2/c22-16-6-4-5-15(13-16)20(28)26-11-9-25(10-12-26)18-14-24-27(21(29)19(18)23)17-7-2-1-3-8-17/h1-8,13-14H,9-12H2.
What are the key properties of 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 473.76 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 2209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).