methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate

C13H12FNO3 — CID 740853

IUPACmethyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C13H12FNO3/c1-8-12(13(17)18-2)11(16)7-15(8)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyTYMBAKBLPVONSB-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.66
Rot. Bonds2

About methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate

methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate (PubChem CID 740853) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate
PubChem CID740853
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C13H12FNO3/c1-8-12(13(17)18-2)11(16)7-15(8)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyTYMBAKBLPVONSB-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-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 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate (CID 740853) is methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)cc2)CC1=O.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is TYMBAKBLPVONSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-12(13(17)18-2)11(16)7-15(8)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate?
methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 740853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).