methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate

C16H17F3N2O2 — CID 57193382

IUPACmethyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCC1=NN=C(C)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC
InChIInChI=1S/C16H17F3N2O2/c1-4-12-14(15(22)23-3)13(9(2)20-21-12)10-5-7-11(8-6-10)16(17,18)19/h5-8,13-14H,4H2,1-3H3
InChIKeyPLVJLCHZAJZPSF-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.82
Rot. Bonds3

About methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate

methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (PubChem CID 57193382) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
PubChem CID57193382
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Namemethyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCC1=NN=C(C)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC
InChIInChI=1S/C16H17F3N2O2/c1-4-12-14(15(22)23-3)13(9(2)20-21-12)10-5-7-11(8-6-10)16(17,18)19/h5-8,13-14H,4H2,1-3H3
InChIKeyPLVJLCHZAJZPSF-UHFFFAOYSA-N
XLogP3.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
Methyl 2-(4-(trifluoromethyl)phenyl)cyclohexanecarboxylate
CID 44429399
4-(Trifluoromethyl)phenyldiazoacetic acid methyl ester
CID 73115612
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
Ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
CID 102350539
methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 11737051
[(2S)-2-cyclohexylpropyl] 3-[4-(trifluoromethyl)phenyl]propanoate
CID 17757883
methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 101030831
methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 101480582
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
7-(p-(1-Hydroxyimino-2,2,2-trifluoroethyl)phenyl)heptanoic acid t-butyl ester
CID 134163440
Ethyl 2-diazo-3-(3-fluorophenyl)propanoate
CID 137316247

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (CID 57193382) is methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is CCC1=NN=C(C)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC.
What is the InChIKey of methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is PLVJLCHZAJZPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-4-12-14(15(22)23-3)13(9(2)20-21-12)10-5-7-11(8-6-10)16(17,18)19/h5-8,13-14H,4H2,1-3H3.
What are the key properties of methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 57193382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).