4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid

C16H14F4N4O2 — CID 69046617

IUPAC4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccc(F)cc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C16H14F4N4O2/c17-11-3-1-10(2-4-11)12-9-13(21-22-14(12)16(18,19)20)23-5-7-24(8-6-23)15(25)26/h1-4,9H,5-8H2,(H,25,26)
InChIKeyGHWJICBFDZNINJ-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.10
Rot. Bonds2

About 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid

4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid (PubChem CID 69046617) has the molecular formula C16H14F4N4O2 and a molecular weight of 370.31 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
PubChem CID69046617
Molecular FormulaC16H14F4N4O2
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Name4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccc(F)cc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C16H14F4N4O2/c17-11-3-1-10(2-4-11)12-9-13(21-22-14(12)16(18,19)20)23-5-7-24(8-6-23)15(25)26/h1-4,9H,5-8H2,(H,25,26)
InChIKeyGHWJICBFDZNINJ-UHFFFAOYSA-N
XLogP3.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid (CID 69046617) is 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(-c3ccc(F)cc3)c(C(F)(F)F)nn2)CC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
The InChIKey is GHWJICBFDZNINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O2/c17-11-3-1-10(2-4-11)12-9-13(21-22-14(12)16(18,19)20)23-5-7-24(8-6-23)15(25)26/h1-4,9H,5-8H2,(H,25,26).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid?
4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid has a molecular weight of 370.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69046617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).