5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid

C15H12N2O3 — CID 91133601

IUPAC5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(-c2cccc(C#N)c2)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C15H12N2O3/c1-2-11-13(15(19)20)12(8-18)17-14(11)10-5-3-4-9(6-10)7-16/h3-6,8,17H,2H2,1H3,(H,19,20)
InChIKeyQWGRLRCMZXVQLF-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.63
Rot. Bonds4

About 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid

5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid (PubChem CID 91133601) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid
PubChem CID91133601
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(-c2cccc(C#N)c2)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C15H12N2O3/c1-2-11-13(15(19)20)12(8-18)17-14(11)10-5-3-4-9(6-10)7-16/h3-6,8,17H,2H2,1H3,(H,19,20)
InChIKeyQWGRLRCMZXVQLF-UHFFFAOYSA-N
XLogP2.63
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
CID 90704205
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
CID 91126021
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
3-formylbenzonitrile;propanal
CID 174810300
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
CID 11383195
3-cyanobenzoic acid;silver
CID 88821173
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid (CID 91133601) is 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid is CCc1c(-c2cccc(C#N)c2)[nH]c(C=O)c1C(=O)O.
What is the InChIKey of 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is QWGRLRCMZXVQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-11-13(15(19)20)12(8-18)17-14(11)10-5-3-4-9(6-10)7-16/h3-6,8,17H,2H2,1H3,(H,19,20).
What are the key properties of 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid?
5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 91133601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).