(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

C17H16BrN5OS — CID 122341630

IUPAC(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C17H16BrN5OS/c18-13-11-14(25-12-13)17(24)23-9-7-22(8-10-23)16-4-3-15(19-20-16)21-5-1-2-6-21/h1-6,11-12H,7-10H2
InChIKeyBNYRIMCPRLPHDW-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.05
Rot. Bonds3

About (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 122341630) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID122341630
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C17H16BrN5OS/c18-13-11-14(25-12-13)17(24)23-9-7-22(8-10-23)16-4-3-15(19-20-16)21-5-1-2-6-21/h1-6,11-12H,7-10H2
InChIKeyBNYRIMCPRLPHDW-UHFFFAOYSA-N
XLogP3.05
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromothiophen-2-yl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122335278
naphthalen-2-yl-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341422
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122334961
[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122336406
(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343517
(4-phenylphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341423
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 122341664
azepan-1-yl-(4-bromothiophen-2-yl)methanone
CID 2225278
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 122341421
1-benzofuran-2-yl-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341571
2-pyrrol-1-yl-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341661
(4-bromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 17173770

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 122341630) is (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1cc(Br)cs1)N1CCN(c2ccc(-n3cccc3)nn2)CC1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is BNYRIMCPRLPHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c18-13-11-14(25-12-13)17(24)23-9-7-22(8-10-23)16-4-3-15(19-20-16)21-5-1-2-6-21/h1-6,11-12H,7-10H2.
What are the key properties of (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 418.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122341630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).