2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile

C13H12FN3O — CID 82294604

IUPAC2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F
InChIInChI=1S/C13H12FN3O/c1-2-18-12-4-3-8(5-10(12)14)11-6-9(7-15)13(16)17-11/h3-6,17H,2,16H2,1H3
InChIKeyULHQUSCPMMCAIE-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.67
Rot. Bonds3

About 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile

2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 82294604) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile
PubChem CID82294604
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F
InChIInChI=1S/C13H12FN3O/c1-2-18-12-4-3-8(5-10(12)14)11-6-9(7-15)13(16)17-11/h3-6,17H,2,16H2,1H3
InChIKeyULHQUSCPMMCAIE-UHFFFAOYSA-N
XLogP2.67
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile (CID 82294604) is 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile is CCOc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F.
What is the InChIKey of 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is ULHQUSCPMMCAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-2-18-12-4-3-8(5-10(12)14)11-6-9(7-15)13(16)17-11/h3-6,17H,2,16H2,1H3.
What are the key properties of 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile?
2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 82294604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).