ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate

C19H20F3N3O5 — CID 55664793

IUPACethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1C
InChIInChI=1S/C19H20F3N3O5/c1-4-30-18(27)15-11(2)16(23-12(15)3)17(26)24(10-19(20,21)22)9-13-7-5-6-8-14(13)25(28)29/h5-8,23H,4,9-10H2,1-3H3
InChIKeyQVADJMIKOBZWPD-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.92
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55664793) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55664793
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Nameethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1C
InChIInChI=1S/C19H20F3N3O5/c1-4-30-18(27)15-11(2)16(23-12(15)3)17(26)24(10-19(20,21)22)9-13-7-5-6-8-14(13)25(28)29/h5-8,23H,4,9-10H2,1-3H3
InChIKeyQVADJMIKOBZWPD-UHFFFAOYSA-N
XLogP3.92
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78798734
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762267
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278704
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51258320
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 55664793) is ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QVADJMIKOBZWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-4-30-18(27)15-11(2)16(23-12(15)3)17(26)24(10-19(20,21)22)9-13-7-5-6-8-14(13)25(28)29/h5-8,23H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 427.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55664793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).