2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid

C14H14FNO2 — CID 84618057

IUPAC2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-2-13-12(14(17)18)7-8-16(13)9-10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyZSVLFOIFRWRYEQ-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.94
Rot. Bonds4

About 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid

2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 84618057) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID84618057
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-2-13-12(14(17)18)7-8-16(13)9-10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyZSVLFOIFRWRYEQ-UHFFFAOYSA-N
XLogP2.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-2-propylpyrrole-3-carboxylic acid
CID 84755817
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-[(4-fluorophenyl)methyl]indole-7-carboxylic acid
CID 58125316
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601
1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
CID 130573287
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84755993
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
1-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520207

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid (CID 84618057) is 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid is CCc1c(C(=O)O)ccn1Cc1ccc(F)cc1.
What is the InChIKey of 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZSVLFOIFRWRYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-13-12(14(17)18)7-8-16(13)9-10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 84618057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).