1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile

C19H19N5O2 — CID 124571516

IUPAC1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESCCOc1ccc([C@@H]2CCCN2C(=O)Cn2cnc(C#N)c2C#N)cc1
InChIInChI=1S/C19H19N5O2/c1-2-26-15-7-5-14(6-8-15)17-4-3-9-24(17)19(25)12-23-13-22-16(10-20)18(23)11-21/h5-8,13,17H,2-4,9,12H2,1H3/t17-/m0/s1
InChIKeyKOQDIAAXCLBBGR-KRWDZBQOSA-N
MW349.39 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile

1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile (PubChem CID 124571516) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
PubChem CID124571516
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESCCOc1ccc([C@@H]2CCCN2C(=O)Cn2cnc(C#N)c2C#N)cc1
InChIInChI=1S/C19H19N5O2/c1-2-26-15-7-5-14(6-8-15)17-4-3-9-24(17)19(25)12-23-13-22-16(10-20)18(23)11-21/h5-8,13,17H,2-4,9,12H2,1H3/t17-/m0/s1
InChIKeyKOQDIAAXCLBBGR-KRWDZBQOSA-N
XLogP2.39
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile (CID 124571516) is 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile is CCOc1ccc([C@@H]2CCCN2C(=O)Cn2cnc(C#N)c2C#N)cc1.
What is the InChIKey of 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is KOQDIAAXCLBBGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-26-15-7-5-14(6-8-15)17-4-3-9-24(17)19(25)12-23-13-22-16(10-20)18(23)11-21/h5-8,13,17H,2-4,9,12H2,1H3/t17-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 124571516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).