2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

C21H18N6O — CID 165112472

IUPAC2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2ccc(-c3cccc(-c4nc(C5CCCN5C#N)no4)c3)cc21
InChIInChI=1S/C21H18N6O/c1-26-19-11-15(7-8-17(19)12-23-26)14-4-2-5-16(10-14)21-24-20(25-28-21)18-6-3-9-27(18)13-22/h2,4-5,7-8,10-12,18H,3,6,9H2,1H3
InChIKeyJNEDJQIKMHMEGB-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.91
Rot. Bonds3

About 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112472) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112472
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2ccc(-c3cccc(-c4nc(C5CCCN5C#N)no4)c3)cc21
InChIInChI=1S/C21H18N6O/c1-26-19-11-15(7-8-17(19)12-23-26)14-4-2-5-16(10-14)21-24-20(25-28-21)18-6-3-9-27(18)13-22/h2,4-5,7-8,10-12,18H,3,6,9H2,1H3
InChIKeyJNEDJQIKMHMEGB-UHFFFAOYSA-N
XLogP3.91
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile 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

1,2,4-Oxadiazole-3-methanamine, 5-[1-(phenylmethyl)-1H-indazol-3-yl]-
CID 22239024
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]naphthalene-2-carboxamide
CID 67154121
3-[3-(4-{2-[4-(3-Methyl-[1,2,4]oxadiazol-5-yl)-phenyl]-ethyl}-piperazin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 10505438
(5-(1-(3-Methylbenzyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637062
(5-(1-(3,5-Dimethylbenzyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637065
(5-(1-Phenethyl-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637282
Methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate
CID 57391213
4-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 57396479
3-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 57398267
N-((5-(1-(2-(1H-imidazol-1-yl)ethyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methyl)benzamide
CID 52920492
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methylbenzamide
CID 53239560
4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 67154258

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (CID 165112472) is 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is Cn1ncc2ccc(-c3cccc(-c4nc(C5CCCN5C#N)no4)c3)cc21.
What is the InChIKey of 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is JNEDJQIKMHMEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-26-19-11-15(7-8-17(19)12-23-26)14-4-2-5-16(10-14)21-24-20(25-28-21)18-6-3-9-27(18)13-22/h2,4-5,7-8,10-12,18H,3,6,9H2,1H3.
What are the key properties of 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(1-methylindazol-6-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).