4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one

C14H17BrN4OS — CID 133302980

IUPAC4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(Cc3cccs3)CC2)c(Br)c1=O
InChIInChI=1S/C14H17BrN4OS/c1-17-14(20)13(15)12(9-16-17)19-6-4-18(5-7-19)10-11-3-2-8-21-11/h2-3,8-9H,4-7,10H2,1H3
InChIKeyPYPOZMRAACGOGV-UHFFFAOYSA-N
MW369.29 g/mol
LogP1.93
Rot. Bonds3

About 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one

4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 133302980) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID133302980
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(Cc3cccs3)CC2)c(Br)c1=O
InChIInChI=1S/C14H17BrN4OS/c1-17-14(20)13(15)12(9-16-17)19-6-4-18(5-7-19)10-11-3-2-8-21-11/h2-3,8-9H,4-7,10H2,1H3
InChIKeyPYPOZMRAACGOGV-UHFFFAOYSA-N
XLogP1.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-methyl-5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 133303018
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19623779
3-bromo-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1,5-naphthyridine
CID 133481610
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
1-(4-bromo-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 55378027
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133303451
[1-(4-bromophenyl)cyclopropyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 134026118

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one (CID 133302980) is 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one is Cn1ncc(N2CCN(Cc3cccs3)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is PYPOZMRAACGOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-17-14(20)13(15)12(9-16-17)19-6-4-18(5-7-19)10-11-3-2-8-21-11/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 369.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133302980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).