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

C16H15F3N4O2 — CID 69366514

IUPAC4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-3-1-2-11(10-12)13-4-5-14(21-20-13)22-6-8-23(9-7-22)15(24)25/h1-5,10H,6-9H2,(H,24,25)
InChIKeyILRSIQYWEWXMBK-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.96
Rot. Bonds2

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

4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid (PubChem CID 69366514) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid
PubChem CID69366514
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-3-1-2-11(10-12)13-4-5-14(21-20-13)22-6-8-23(9-7-22)15(24)25/h1-5,10H,6-9H2,(H,24,25)
InChIKeyILRSIQYWEWXMBK-UHFFFAOYSA-N
XLogP2.96
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid (CID 69366514) is 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid?
The InChIKey is ILRSIQYWEWXMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)12-3-1-2-11(10-12)13-4-5-14(21-20-13)22-6-8-23(9-7-22)15(24)25/h1-5,10H,6-9H2,(H,24,25).
What are the key properties of 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid?
4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69366514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).