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

C16H15F3N2O3 — CID 57154055

IUPACmethyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate
SMILESCOC(=O)C1=NN=C(C)C(C(C)=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c1-8-12(9(2)22)13(14(21-20-8)15(23)24-3)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13H,1-3H3
InChIKeyABXAMOLPQZDBNL-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.00
Rot. Bonds3

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

methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate (PubChem CID 57154055) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate
PubChem CID57154055
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Namemethyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate
SMILESCOC(=O)C1=NN=C(C)C(C(C)=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c1-8-12(9(2)22)13(14(21-20-8)15(23)24-3)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13H,1-3H3
InChIKeyABXAMOLPQZDBNL-UHFFFAOYSA-N
XLogP3.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
CID 137316260
1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 137316262
Ethyl 2-diazo-3-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 177851048
Tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 56985405
Diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57007798
Ethyl 6-ethyl-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57045348
Dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-4-ene-1,3-dicarboxylate
CID 57116997
Propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57159119
Methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57193382
Methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylate
CID 70575284
Methyl (5S)-5-(3-fluorophenyl)-2-diazo-3-oxohept-6-enoate
CID 86757877
Methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91059450

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate (CID 57154055) is methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate is COC(=O)C1=NN=C(C)C(C(C)=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is ABXAMOLPQZDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-8-12(9(2)22)13(14(21-20-8)15(23)24-3)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13H,1-3H3.
What are the key properties of methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate?
methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 57154055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).