2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole

C12H12ClN3O — CID 22308659

IUPAC2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(C3CCCN3)o2)cc1
InChIInChI=1S/C12H12ClN3O/c13-9-5-3-8(4-6-9)11-15-16-12(17-11)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2
InChIKeyXKBGKNVCDAQHDY-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.81
Rot. Bonds2

About 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole (PubChem CID 22308659) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
PubChem CID22308659
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(C3CCCN3)o2)cc1
InChIInChI=1S/C12H12ClN3O/c13-9-5-3-8(4-6-9)11-15-16-12(17-11)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2
InChIKeyXKBGKNVCDAQHDY-UHFFFAOYSA-N
XLogP2.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
CID 665565
2-(2-methoxyphenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 22308656
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
2-cyclononyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 123914649
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
2-[2-[(2,5-dichlorophenyl)methyl]-2,5,7-triazatricyclo[4.3.0.07,9]nona-1(6),8-dien-8-yl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 137010838
chloromethane;N-[[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 144982115
2-(4-methylphenyl)-5-[(3S)-piperidin-3-yl]-1,3,4-oxadiazole
CID 39347689
5-(4-chlorophenyl)-3-piperidin-2-yl-1,2-oxazole
CID 46785780
4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82232781
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 63644262
2-[(2-chlorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957802

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole (CID 22308659) is 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole is Clc1ccc(-c2nnc(C3CCCN3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
The InChIKey is XKBGKNVCDAQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-9-5-3-8(4-6-9)11-15-16-12(17-11)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2.
What are the key properties of 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole has a molecular weight of 249.70 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 22308659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).