4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile

C21H23N3O2 — CID 154755285

IUPAC4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)N2CC(C3CCOC3)C2)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C21H23N3O2/c1-14-9-20(15(2)24(14)19-5-3-16(10-22)4-6-19)21(25)23-11-18(12-23)17-7-8-26-13-17/h3-6,9,17-18H,7-8,11-13H2,1-2H3
InChIKeyGHLXZEHBZXOSJB-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.07
Rot. Bonds3

About 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile

4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile (PubChem CID 154755285) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
PubChem CID154755285
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)N2CC(C3CCOC3)C2)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C21H23N3O2/c1-14-9-20(15(2)24(14)19-5-3-16(10-22)4-6-19)21(25)23-11-18(12-23)17-7-8-26-13-17/h3-6,9,17-18H,7-8,11-13H2,1-2H3
InChIKeyGHLXZEHBZXOSJB-UHFFFAOYSA-N
XLogP3.07
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-{1-[(4-Fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbonyl}-7-methyl-5-oxa-2-azaspiro[3.4]octan-7-OL
CID 132436162
(7-Ethyl-7-hydroxy-5-oxa-2-azaspiro[3.4]octan-2-yl)-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methanone
CID 132447299
4-[3-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 137856678
Ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane
CID 153386478
4-[3-[2-(2-Ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxan-4-ylmethyl)pyrrol-1-yl]benzonitrile
CID 153386553
4-[3-[2-(2-Ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile
CID 153386646
4-[2-Methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
CID 153386649
4-[3-[2-(2-Ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(3-methyloxetan-3-yl)ethyl]pyrrol-1-yl]benzonitrile
CID 153386710
4-[3-Acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
CID 153386827
4-[3-[2-(2-Ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
CID 153386845
4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile
CID 153386859
4-[3-[2-(2-Ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
CID 153386886

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile (CID 154755285) is 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile is Cc1cc(C(=O)N2CC(C3CCOC3)C2)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile?
The InChIKey is GHLXZEHBZXOSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-9-20(15(2)24(14)19-5-3-16(10-22)4-6-19)21(25)23-11-18(12-23)17-7-8-26-13-17/h3-6,9,17-18H,7-8,11-13H2,1-2H3.
What are the key properties of 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile?
4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 154755285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).