2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate

C14H19F3N4O2 — CID 84592829

IUPAC2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-10(2)9-23-13(22)21-7-5-20(6-8-21)12-4-3-11(18-19-12)14(15,16)17/h3-4,10H,5-9H2,1-2H3
InChIKeyVXDUXMSDNDYZBF-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.41
Rot. Bonds3

About 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate

2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 84592829) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID84592829
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-10(2)9-23-13(22)21-7-5-20(6-8-21)12-4-3-11(18-19-12)14(15,16)17/h3-4,10H,5-9H2,1-2H3
InChIKeyVXDUXMSDNDYZBF-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate (CID 84592829) is 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is VXDUXMSDNDYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-10(2)9-23-13(22)21-7-5-20(6-8-21)12-4-3-11(18-19-12)14(15,16)17/h3-4,10H,5-9H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 84592829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).