5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C16H16ClF3N4O — CID 17461014

IUPAC5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1Cl
InChIInChI=1S/C16H16ClF3N4O/c17-14-13(9-21-22-15(14)25)24-7-5-23(6-8-24)10-11-1-3-12(4-2-11)16(18,19)20/h1-4,9H,5-8,10H2,(H,22,25)
InChIKeyKBHWFJGFLIERSA-UHFFFAOYSA-N
MW372.78 g/mol
LogP2.76
Rot. Bonds3

About 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 17461014) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID17461014
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1Cl
InChIInChI=1S/C16H16ClF3N4O/c17-14-13(9-21-22-15(14)25)24-7-5-23(6-8-24)10-11-1-3-12(4-2-11)16(18,19)20/h1-4,9H,5-8,10H2,(H,22,25)
InChIKeyKBHWFJGFLIERSA-UHFFFAOYSA-N
XLogP2.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-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
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
5-(4-benzhydryl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 993406
4-Bromo-5-[4-[(4-fluoro-2-methylphenyl)methyl]-1-piperazinyl]-3(2H)-pyridazinone
CID 138472335
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
4-Bromo-5-[4-(1-phenylethyl)-1-piperazinyl]-3(2H)-pyridazinone
CID 142546650
US10239861, Example 42
CID 121476433
US10239861, Example 56
CID 121476442

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 17461014) is 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is KBHWFJGFLIERSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c17-14-13(9-21-22-15(14)25)24-7-5-23(6-8-24)10-11-1-3-12(4-2-11)16(18,19)20/h1-4,9H,5-8,10H2,(H,22,25).
What are the key properties of 5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 372.78 g/mol, XLogP of 2.76, 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-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 17461014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).