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

C12H12ClN3O — CID 129462471

IUPAC5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2nc([C@H]3CCNC3)no2)c1
InChIInChI=1S/C12H12ClN3O/c13-10-3-1-2-8(6-10)12-15-11(16-17-12)9-4-5-14-7-9/h1-3,6,9,14H,4-5,7H2/t9-/m0/s1
InChIKeyUUYCABFEBRBSRN-VIFPVBQESA-N
MW249.70 g/mol
LogP2.47
Rot. Bonds2

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

5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 129462471) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID129462471
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2nc([C@H]3CCNC3)no2)c1
InChIInChI=1S/C12H12ClN3O/c13-10-3-1-2-8(6-10)12-15-11(16-17-12)9-4-5-14-7-9/h1-3,6,9,14H,4-5,7H2/t9-/m0/s1
InChIKeyUUYCABFEBRBSRN-VIFPVBQESA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727838
5-(4-fluorophenyl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 84696560
5-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 86326580
5-(4-phenylphenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 59657751
5-pyridin-2-yl-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 86820421
5-pyridin-2-yl-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727845
5-(2,6-dichlorophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026121
5-pyridin-2-yl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727844
5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 94939484
5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959246
3-(3-chlorophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 69411242
4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137002863

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 129462471) is 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole is Clc1cccc(-c2nc([C@H]3CCNC3)no2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is UUYCABFEBRBSRN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-10-3-1-2-8(6-10)12-15-11(16-17-12)9-4-5-14-7-9/h1-3,6,9,14H,4-5,7H2/t9-/m0/s1.
What are the key properties of 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 249.70 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 129462471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).