methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate

C15H13F3N2O3 — CID 178140786

IUPACmethyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2OC)nn1
InChIInChI=1S/C15H13F3N2O3/c1-8-6-11(14(21)23-3)19-20-13(8)10-5-4-9(15(16,17)18)7-12(10)22-2/h4-7H,1-3H3
InChIKeyDTNDCGKORAKWHT-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.27
Rot. Bonds3

About methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate

methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate (PubChem CID 178140786) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate
PubChem CID178140786
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Namemethyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2OC)nn1
InChIInChI=1S/C15H13F3N2O3/c1-8-6-11(14(21)23-3)19-20-13(8)10-5-4-9(15(16,17)18)7-12(10)22-2/h4-7H,1-3H3
InChIKeyDTNDCGKORAKWHT-UHFFFAOYSA-N
XLogP3.27
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(2,4-dichlorophenyl)-5-methylpyridazine-3-carboxylate
CID 15274283
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 3-chloro-6-[2-chloro-4-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxylate
CID 142574271
tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate
CID 178140958
(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 170214288
(R)-[(3R)-1-cyclopropylpiperidin-3-yl]-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 169066845
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
methyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxypyridine-2-carboxylate
CID 142574536
methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 67072130
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate?
The IUPAC name of methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate (CID 178140786) is methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate is COC(=O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2OC)nn1.
What is the InChIKey of methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate?
The InChIKey is DTNDCGKORAKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-8-6-11(14(21)23-3)19-20-13(8)10-5-4-9(15(16,17)18)7-12(10)22-2/h4-7H,1-3H3.
What are the key properties of methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate?
methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carboxylate is sourced from PubChem (CID 178140786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).