4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

C10H10F3NO4 — CID 174568394

IUPAC4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO4/c1-3-18-9(17)5-4(2)14-7(8(15)16)6(5)10(11,12)13/h14H,3H2,1-2H3,(H,15,16)
InChIKeyJZJRODDNFITRGF-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.22
Rot. Bonds3

About 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 174568394) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID174568394
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO4/c1-3-18-9(17)5-4(2)14-7(8(15)16)6(5)10(11,12)13/h14H,3H2,1-2H3,(H,15,16)
InChIKeyJZJRODDNFITRGF-UHFFFAOYSA-N
XLogP2.22
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143804811
4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143507052
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41440497
ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 11065651
ethyl 3,5-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-1H-pyrrole-2-carboxylate
CID 71703178

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 174568394) is 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is JZJRODDNFITRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c1-3-18-9(17)5-4(2)14-7(8(15)16)6(5)10(11,12)13/h14H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 174568394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).