5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one

C11H14ClF3N4O — CID 133431490

IUPAC5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC1CN(c2cn[nH]c(=O)c2Cl)CCN1CC(F)(F)F
InChIInChI=1S/C11H14ClF3N4O/c1-7-5-18(2-3-19(7)6-11(13,14)15)8-4-16-17-10(20)9(8)12/h4,7H,2-3,5-6H2,1H3,(H,17,20)
InChIKeyLSRMGEXHLJQMRA-UHFFFAOYSA-N
MW310.71 g/mol
LogP1.50
Rot. Bonds2

About 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 133431490) has the molecular formula C11H14ClF3N4O and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID133431490
Molecular FormulaC11H14ClF3N4O
Molecular Weight310.71 g/mol
Exact Mass310.08
IUPAC Name5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC1CN(c2cn[nH]c(=O)c2Cl)CCN1CC(F)(F)F
InChIInChI=1S/C11H14ClF3N4O/c1-7-5-18(2-3-19(7)6-11(13,14)15)8-4-16-17-10(20)9(8)12/h4,7H,2-3,5-6H2,1H3,(H,17,20)
InChIKeyLSRMGEXHLJQMRA-UHFFFAOYSA-N
XLogP1.50
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one (CID 133431490) is 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one is CC1CN(c2cn[nH]c(=O)c2Cl)CCN1CC(F)(F)F.
What is the InChIKey of 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is LSRMGEXHLJQMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O/c1-7-5-18(2-3-19(7)6-11(13,14)15)8-4-16-17-10(20)9(8)12/h4,7H,2-3,5-6H2,1H3,(H,17,20).
What are the key properties of 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 310.71 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 133431490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).