5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C16H14ClF3N4O3 — CID 138483850

IUPAC5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H14ClF3N4O3/c17-14-11(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-12(10)27-16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
InChIKeyTWTOUKFJYMYLBR-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.17
Rot. Bonds4

About 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483850) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483850
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H14ClF3N4O3/c17-14-11(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-12(10)27-16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
InChIKeyTWTOUKFJYMYLBR-UHFFFAOYSA-N
XLogP2.17
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138483850) is 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is TWTOUKFJYMYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c17-14-11(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-12(10)27-16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26).
What are the key properties of 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 402.76 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).