1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid

C14H14FNO2 — CID 62812751

IUPAC1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc(F)c(C)c1
InChIInChI=1S/C14H14FNO2/c1-3-16-12(6-7-13(16)14(17)18)10-4-5-11(15)9(2)8-10/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyVDYOEFVGPVMHCA-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.32
Rot. Bonds3

About 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid

1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 62812751) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID62812751
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc(F)c(C)c1
InChIInChI=1S/C14H14FNO2/c1-3-16-12(6-7-13(16)14(17)18)10-4-5-11(15)9(2)8-10/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyVDYOEFVGPVMHCA-UHFFFAOYSA-N
XLogP3.32
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid (CID 62812751) is 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1ccc(F)c(C)c1.
What is the InChIKey of 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is VDYOEFVGPVMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-3-16-12(6-7-13(16)14(17)18)10-4-5-11(15)9(2)8-10/h4-8H,3H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid?
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 62812751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).