3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole

C12H13ClN4O — CID 114085818

IUPAC3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1c1nc(-c2ccc(Cl)cn2)no1
InChIInChI=1S/C12H13ClN4O/c1-7-4-14-6-9(7)12-16-11(17-18-12)10-3-2-8(13)5-15-10/h2-3,5,7,9,14H,4,6H2,1H3/t7-,9-/m1/s1
InChIKeyFIVKWJSFJQZUBJ-VXNVDRBHSA-N
MW264.72 g/mol
LogP2.11
Rot. Bonds2

About 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole

3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 114085818) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID114085818
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1c1nc(-c2ccc(Cl)cn2)no1
InChIInChI=1S/C12H13ClN4O/c1-7-4-14-6-9(7)12-16-11(17-18-12)10-3-2-8(13)5-15-10/h2-3,5,7,9,14H,4,6H2,1H3/t7-,9-/m1/s1
InChIKeyFIVKWJSFJQZUBJ-VXNVDRBHSA-N
XLogP2.11
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(4-methylpyrrolidin-3-yl)-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 55228804
3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63719853
4-[5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135983656
5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 114085802
3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106847582
3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 98538090
3-cyclopropyl-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63721270
3-(2,3-dihydro-1H-inden-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 65413097
3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116702223
3-(5-fluoro-2-pyridinyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 79719777
5-(4-methylpyrrolidin-3-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 65423850
3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63891700

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole (CID 114085818) is 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole is C[C@@H]1CNC[C@H]1c1nc(-c2ccc(Cl)cn2)no1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is FIVKWJSFJQZUBJ-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-7-4-14-6-9(7)12-16-11(17-18-12)10-3-2-8(13)5-15-10/h2-3,5,7,9,14H,4,6H2,1H3/t7-,9-/m1/s1.
What are the key properties of 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 264.72 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 114085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).