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

C16H15Cl2F3N4O — CID 46807427

IUPAC4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H15Cl2F3N4O/c17-13-9-22-25(15(26)14(13)18)10-23-4-6-24(7-5-23)12-3-1-2-11(8-12)16(19,20)21/h1-3,8-9H,4-7,10H2
InChIKeySBXLLMWEVABRBU-UHFFFAOYSA-N
MW407.22 g/mol
LogP3.35
Rot. Bonds3

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

4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one (PubChem CID 46807427) has the molecular formula C16H15Cl2F3N4O and a molecular weight of 407.22 g/mol. Its IUPAC name is 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
PubChem CID46807427
Molecular FormulaC16H15Cl2F3N4O
Molecular Weight407.22 g/mol
Exact Mass406.06
IUPAC Name4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H15Cl2F3N4O/c17-13-9-22-25(15(26)14(13)18)10-23-4-6-24(7-5-23)12-3-1-2-11(8-12)16(19,20)21/h1-3,8-9H,4-7,10H2
InChIKeySBXLLMWEVABRBU-UHFFFAOYSA-N
XLogP3.35
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 22199130
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 18081601
N-(2,3-dichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199177
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
3,4-dichloro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
CID 162364737
N-(2,4,5-trichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199205
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one (CID 46807427) is 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one?
The InChIKey is SBXLLMWEVABRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4O/c17-13-9-22-25(15(26)14(13)18)10-23-4-6-24(7-5-23)12-3-1-2-11(8-12)16(19,20)21/h1-3,8-9H,4-7,10H2.
What are the key properties of 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one?
4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one has a molecular weight of 407.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 46807427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).