4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid

C13H13FN2O3 — CID 82303643

IUPAC4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid
SMILESCCOc1ccc(-c2[nH]cc(N)c2C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O3/c1-2-19-10-4-3-7(5-8(10)14)12-11(13(17)18)9(15)6-16-12/h3-6,16H,2,15H2,1H3,(H,17,18)
InChIKeyUTIOMFMLJJAINV-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.50
Rot. Bonds4

About 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid

4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 82303643) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID82303643
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid
SMILESCCOc1ccc(-c2[nH]cc(N)c2C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O3/c1-2-19-10-4-3-7(5-8(10)14)12-11(13(17)18)9(15)6-16-12/h3-6,16H,2,15H2,1H3,(H,17,18)
InChIKeyUTIOMFMLJJAINV-UHFFFAOYSA-N
XLogP2.50
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(4-ethoxy-3-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 82486573
4-(4-ethoxy-3-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 95478845
5-(4-ethoxy-3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 82486561
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
5-(4-ethoxy-3-fluorophenyl)-1H-imidazol-2-amine
CID 82286480
2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683614
2-[4-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]acetic acid
CID 82303646
4-(4-ethoxy-3-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 82486560
4-(4-ethoxy-3-fluorophenyl)-5-(2-methyl-4-pyridinyl)-1H-imidazol-2-amine
CID 142578077
3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 98022153
2-amino-6-(2-ethoxyphenoxy)-3-fluorobenzoic acid
CID 83206714
[4-(4-ethoxy-3-fluorophenyl)pyrimidin-2-yl]methanamine
CID 82479798

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid (CID 82303643) is 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid is CCOc1ccc(-c2[nH]cc(N)c2C(=O)O)cc1F.
What is the InChIKey of 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is UTIOMFMLJJAINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-2-19-10-4-3-7(5-8(10)14)12-11(13(17)18)9(15)6-16-12/h3-6,16H,2,15H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82303643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).