1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile

C18H19N3O2 — CID 4533783

IUPAC1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile
SMILESCCOc1ccc(-n2ccc(C#N)c2C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H19N3O2/c1-2-23-16-7-5-15(6-8-16)21-12-9-14(13-19)17(21)18(22)20-10-3-4-11-20/h5-9,12H,2-4,10-11H2,1H3
InChIKeyLGORAACUCNRWDY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.98
Rot. Bonds4

About 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile

1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile (PubChem CID 4533783) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile
PubChem CID4533783
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile
SMILESCCOc1ccc(-n2ccc(C#N)c2C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H19N3O2/c1-2-23-16-7-5-15(6-8-16)21-12-9-14(13-19)17(21)18(22)20-10-3-4-11-20/h5-9,12H,2-4,10-11H2,1H3
InChIKeyLGORAACUCNRWDY-UHFFFAOYSA-N
XLogP2.98
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile (CID 4533783) is 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile is CCOc1ccc(-n2ccc(C#N)c2C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile?
The InChIKey is LGORAACUCNRWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-23-16-7-5-15(6-8-16)21-12-9-14(13-19)17(21)18(22)20-10-3-4-11-20/h5-9,12H,2-4,10-11H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile?
1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 4533783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).