(3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C21H17F3N2O3 — CID 8958161

IUPAC(3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cccc(COC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)c1
InChIInChI=1S/C21H17F3N2O3/c1-13-6-5-7-15(10-13)12-29-20(28)19-18(27)11-14(2)26(25-19)17-9-4-3-8-16(17)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyGERYWTYHZRJKEM-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.23
Rot. Bonds4

About (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

(3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 8958161) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID8958161
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name(3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cccc(COC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)c1
InChIInChI=1S/C21H17F3N2O3/c1-13-6-5-7-15(10-13)12-29-20(28)19-18(27)11-14(2)26(25-19)17-9-4-3-8-16(17)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyGERYWTYHZRJKEM-UHFFFAOYSA-N
XLogP4.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4(1H)-Pyridazinone, 6-methyl-3-(phenylmethoxy)-1-(3-(trifluoromethyl)phenyl)-
CID 3073149
Ethyl 1-(4-fluorophenyl)-6-oxo-4-((3-(trifluoromethyl)benzyl)oxy)-1,6-dihydropyridazine-3-carboxylate
CID 16800046
Ethyl 1-(4-fluorophenyl)-4-[(2-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7386802
Ethyl 4-oxo-5-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 117961775
6-Methyl-1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyridazin-4-one
CID 141562390
Ethyl 4-(benzyloxy)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7386795
Ethyl 4-((2-fluorobenzyl)oxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
CID 7386798
Ethyl 4-[(2-fluorophenyl)methoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7386799
Ethyl 4-[(3-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386803
Ethyl 1-(4-fluorophenyl)-4-[(3-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7386805
Ethyl 4-[(4-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386806
Ethyl 4-[(4-fluorophenyl)methoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7386808

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 8958161) is (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cccc(COC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)c1.
What is the InChIKey of (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is GERYWTYHZRJKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-13-6-5-7-15(10-13)12-29-20(28)19-18(27)11-14(2)26(25-19)17-9-4-3-8-16(17)21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
(3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 8958161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).