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

C16H16BrF3N4O — CID 133302857

IUPAC4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Br)c1=O
InChIInChI=1S/C16H16BrF3N4O/c1-22-15(25)14(17)13(10-21-22)24-7-5-23(6-8-24)12-4-2-3-11(9-12)16(18,19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyYEUQYVNFLWTXSN-UHFFFAOYSA-N
MW417.23 g/mol
LogP2.89
Rot. Bonds2

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

4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 133302857) has the molecular formula C16H16BrF3N4O and a molecular weight of 417.23 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
PubChem CID133302857
Molecular FormulaC16H16BrF3N4O
Molecular Weight417.23 g/mol
Exact Mass416.05
IUPAC Name4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Br)c1=O
InChIInChI=1S/C16H16BrF3N4O/c1-22-15(25)14(17)13(10-21-22)24-7-5-23(6-8-24)12-4-2-3-11(9-12)16(18,19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyYEUQYVNFLWTXSN-UHFFFAOYSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38027512
1-(3-methyl-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine;trihydrochloride
CID 3060365
N-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 1214443
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33220761
4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
CID 46807427
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one (CID 133302857) is 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one is Cn1ncc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is YEUQYVNFLWTXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O/c1-22-15(25)14(17)13(10-21-22)24-7-5-23(6-8-24)12-4-2-3-11(9-12)16(18,19)20/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 417.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133302857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).