ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate

C13H10F3N3O2 — CID 69454723

IUPACethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ncccc2C(F)(F)F)cnn1
InChIInChI=1S/C13H10F3N3O2/c1-2-21-12(20)10-6-8(7-18-19-10)11-9(13(14,15)16)4-3-5-17-11/h3-7H,2H2,1H3
InChIKeyXAKLGMLKYRKHKB-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.73
Rot. Bonds3

About ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate

ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate (PubChem CID 69454723) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate
PubChem CID69454723
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Nameethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ncccc2C(F)(F)F)cnn1
InChIInChI=1S/C13H10F3N3O2/c1-2-21-12(20)10-6-8(7-18-19-10)11-9(13(14,15)16)4-3-5-17-11/h3-7H,2H2,1H3
InChIKeyXAKLGMLKYRKHKB-UHFFFAOYSA-N
XLogP2.73
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate?
The IUPAC name of ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate (CID 69454723) is ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate is CCOC(=O)c1cc(-c2ncccc2C(F)(F)F)cnn1.
What is the InChIKey of ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate?
The InChIKey is XAKLGMLKYRKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-2-21-12(20)10-6-8(7-18-19-10)11-9(13(14,15)16)4-3-5-17-11/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate?
ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate has a molecular weight of 297.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(trifluoromethyl)-2-pyridinyl]pyridazine-3-carboxylate is sourced from PubChem (CID 69454723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).