methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate

C10H13F3N2O3 — CID 67151023

IUPACmethyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate
SMILESCOC(=O)C1=NN(CCCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C10H13F3N2O3/c1-18-9(17)7-3-4-8(16)15(14-7)6-2-5-10(11,12)13/h2-6H2,1H3
InChIKeyJCRZQWQWDHRHPL-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.48
Rot. Bonds4

About methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate

methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate (PubChem CID 67151023) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate
PubChem CID67151023
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Namemethyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate
SMILESCOC(=O)C1=NN(CCCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C10H13F3N2O3/c1-18-9(17)7-3-4-8(16)15(14-7)6-2-5-10(11,12)13/h2-6H2,1H3
InChIKeyJCRZQWQWDHRHPL-UHFFFAOYSA-N
XLogP1.48
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate (CID 67151023) is methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate is COC(=O)C1=NN(CCCC(F)(F)F)C(=O)CC1.
What is the InChIKey of methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is JCRZQWQWDHRHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-18-9(17)7-3-4-8(16)15(14-7)6-2-5-10(11,12)13/h2-6H2,1H3.
What are the key properties of methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate?
methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 266.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 67151023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).