[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C14H19F3N4O2 — CID 174598499

IUPAC[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)12(22)23-21-8-6-20(7-9-21)11-5-4-10(18-19-11)14(15,16)17/h4-5H,6-9H2,1-3H3
InChIKeyZCQOGYIICIUGJB-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.12
Rot. Bonds2

About [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174598499) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174598499
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)12(22)23-21-8-6-20(7-9-21)11-5-4-10(18-19-11)14(15,16)17/h4-5H,6-9H2,1-3H3
InChIKeyZCQOGYIICIUGJB-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174598499) is [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZCQOGYIICIUGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)12(22)23-21-8-6-20(7-9-21)11-5-4-10(18-19-11)14(15,16)17/h4-5H,6-9H2,1-3H3.
What are the key properties of [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 332.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174598499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).