5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

C16H13ClF4N4O2 — CID 138483818

IUPAC5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-1-2-10(18)5-11(9)16(19,20)21/h1-2,5-6H,3-4,7-8H2,(H,23,27)
InChIKeyPPGTXNCAMZXQKT-UHFFFAOYSA-N
MW404.75 g/mol
LogP2.43
Rot. Bonds3

About 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483818) has the molecular formula C16H13ClF4N4O2 and a molecular weight of 404.75 g/mol. Its IUPAC name is 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483818
Molecular FormulaC16H13ClF4N4O2
Molecular Weight404.75 g/mol
Exact Mass404.07
IUPAC Name5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-1-2-10(18)5-11(9)16(19,20)21/h1-2,5-6H,3-4,7-8H2,(H,23,27)
InChIKeyPPGTXNCAMZXQKT-UHFFFAOYSA-N
XLogP2.43
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
5-(4-benzyl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 734445
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2,6-dimethylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483587
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065
4-Bromo-5-[4-[(4-fluoro-2-methylphenyl)methyl]-1-piperazinyl]-3(2H)-pyridazinone
CID 138472335
5-cyclopropyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483659
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
US10239861, Example 42
CID 121476433

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138483818) is 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is PPGTXNCAMZXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-1-2-10(18)5-11(9)16(19,20)21/h1-2,5-6H,3-4,7-8H2,(H,23,27).
What are the key properties of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 404.75 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).