3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid

C11H13F3N4O2 — CID 80516720

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-17-3-5-18(6-4-17)9-8(10(19)20)1-2-15-16-9/h1-2H,3-7H2,(H,19,20)
InChIKeyIIOGJKFWEONLDC-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.86
Rot. Bonds3

About 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid (PubChem CID 80516720) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid
PubChem CID80516720
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-17-3-5-18(6-4-17)9-8(10(19)20)1-2-15-16-9/h1-2H,3-7H2,(H,19,20)
InChIKeyIIOGJKFWEONLDC-UHFFFAOYSA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid (CID 80516720) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid?
The InChIKey is IIOGJKFWEONLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)7-17-3-5-18(6-4-17)9-8(10(19)20)1-2-15-16-9/h1-2H,3-7H2,(H,19,20).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 80516720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).