methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate

C13H11F3N2O3 — CID 135303912

IUPACmethyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NNC1=O
InChIInChI=1S/C13H11F3N2O3/c1-21-12(20)9-6-10(17-18-11(9)19)7-2-4-8(5-3-7)13(14,15)16/h2-5,9H,6H2,1H3,(H,18,19)
InChIKeyOIPIVRYTBQNEFR-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.72
Rot. Bonds2

About methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate

methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 135303912) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID135303912
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Namemethyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NNC1=O
InChIInChI=1S/C13H11F3N2O3/c1-21-12(20)9-6-10(17-18-11(9)19)7-2-4-8(5-3-7)13(14,15)16/h2-5,9H,6H2,1H3,(H,18,19)
InChIKeyOIPIVRYTBQNEFR-UHFFFAOYSA-N
XLogP1.72
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 135303912) is methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate is COC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NNC1=O.
What is the InChIKey of methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is OIPIVRYTBQNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-21-12(20)9-6-10(17-18-11(9)19)7-2-4-8(5-3-7)13(14,15)16/h2-5,9H,6H2,1H3,(H,18,19).
What are the key properties of methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate?
methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 135303912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).