methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate

C14H12F3N3O4 — CID 66573282

IUPACmethyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(Cc2ccccn2)c(=O)c1OC
InChIInChI=1S/C14H12F3N3O4/c1-23-10-9(13(22)24-2)11(14(15,16)17)19-20(12(10)21)7-8-5-3-4-6-18-8/h3-6H,7H2,1-2H3
InChIKeyNHGIVXBOYGUUCF-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.50
Rot. Bonds4

About methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate

methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 66573282) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID66573282
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(Cc2ccccn2)c(=O)c1OC
InChIInChI=1S/C14H12F3N3O4/c1-23-10-9(13(22)24-2)11(14(15,16)17)19-20(12(10)21)7-8-5-3-4-6-18-8/h3-6H,7H2,1-2H3
InChIKeyNHGIVXBOYGUUCF-UHFFFAOYSA-N
XLogP1.50
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate
CID 66573383
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 171785766
1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
4-methyl-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyridazin-7-one
CID 166400154
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
methyl 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 67862933
methyl 5-chloro-2-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxylate
CID 59362505
methyl 4-amino-1-(pyridin-2-ylmethyl)pyrazole-3-carboxylate
CID 107344499
2-(4-chlorophenoxy)-2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]propanamide
CID 121049255
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate (CID 66573282) is methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1c(C(F)(F)F)nn(Cc2ccccn2)c(=O)c1OC.
What is the InChIKey of methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is NHGIVXBOYGUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-23-10-9(13(22)24-2)11(14(15,16)17)19-20(12(10)21)7-8-5-3-4-6-18-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 343.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 66573282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).