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

C17H18ClF3N4O — CID 138471940

IUPAC5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(C(F)(F)F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-11-8-13(17(19,20)21)3-2-12(11)10-24-4-6-25(7-5-24)14-9-22-23-16(26)15(14)18/h2-3,8-9H,4-7,10H2,1H3,(H,23,26)
InChIKeyMVZMAKRUJIWUEG-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.07
Rot. Bonds3

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

5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471940) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471940
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(C(F)(F)F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-11-8-13(17(19,20)21)3-2-12(11)10-24-4-6-25(7-5-24)14-9-22-23-16(26)15(14)18/h2-3,8-9H,4-7,10H2,1H3,(H,23,26)
InChIKeyMVZMAKRUJIWUEG-UHFFFAOYSA-N
XLogP3.07
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138471940) is 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1cc(C(F)(F)F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is MVZMAKRUJIWUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-11-8-13(17(19,20)21)3-2-12(11)10-24-4-6-25(7-5-24)14-9-22-23-16(26)15(14)18/h2-3,8-9H,4-7,10H2,1H3,(H,23,26).
What are the key properties of 5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 386.81 g/mol, XLogP of 3.07, 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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).