methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate

C14H12F3NO3 — CID 745103

IUPACmethyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C14H12F3NO3/c1-8-11(13(20)21-2)7-12(19)18(8)10-5-3-4-9(6-10)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyVEUGZJDHRADQHC-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.89
Rot. Bonds2

About methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate

methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate (PubChem CID 745103) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
PubChem CID745103
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C14H12F3NO3/c1-8-11(13(20)21-2)7-12(19)18(8)10-5-3-4-9(6-10)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyVEUGZJDHRADQHC-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-one
CID 11565616
methyl (6R)-6-(4-carbamoylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 143962496
6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one
CID 141194608
6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 103160225
methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126031273
methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503237
methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503232
methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503233
3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
CID 86722795
methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
CID 1084403
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate (CID 745103) is methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate?
The InChIKey is VEUGZJDHRADQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-8-11(13(20)21-2)7-12(19)18(8)10-5-3-4-9(6-10)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate?
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 745103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).