methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate

C13H10F3N3O3 — CID 175518290

IUPACmethyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(N)n2)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O3/c1-22-12(21)8-3-2-7(6-9(8)13(14,15)16)10-4-5-11(20)19(17)18-10/h2-6H,17H2,1H3
InChIKeyYURWADHPRDMIAI-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.43
Rot. Bonds2

About methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate

methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate (PubChem CID 175518290) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate
PubChem CID175518290
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Namemethyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(N)n2)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O3/c1-22-12(21)8-3-2-7(6-9(8)13(14,15)16)10-4-5-11(20)19(17)18-10/h2-6H,17H2,1H3
InChIKeyYURWADHPRDMIAI-UHFFFAOYSA-N
XLogP1.43
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 175518275
methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 175987644
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate (CID 175518290) is methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(-c2ccc(=O)n(N)n2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is YURWADHPRDMIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-22-12(21)8-3-2-7(6-9(8)13(14,15)16)10-4-5-11(20)19(17)18-10/h2-6H,17H2,1H3.
What are the key properties of methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate?
methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 313.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 175518290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).