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

C16H16ClN5O — CID 125461933

IUPAC5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESClc1ccccc1N1CC[C@H](c2nc(Cn3cccn3)no2)C1
InChIInChI=1S/C16H16ClN5O/c17-13-4-1-2-5-14(13)21-9-6-12(10-21)16-19-15(20-23-16)11-22-8-3-7-18-22/h1-5,7-8,12H,6,9-11H2/t12-/m0/s1
InChIKeyZRKAATUGZXLJLB-LBPRGKRZSA-N
MW329.79 g/mol
LogP2.96
Rot. Bonds4

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

5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 125461933) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID125461933
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESClc1ccccc1N1CC[C@H](c2nc(Cn3cccn3)no2)C1
InChIInChI=1S/C16H16ClN5O/c17-13-4-1-2-5-14(13)21-9-6-12(10-21)16-19-15(20-23-16)11-22-8-3-7-18-22/h1-5,7-8,12H,6,9-11H2/t12-/m0/s1
InChIKeyZRKAATUGZXLJLB-LBPRGKRZSA-N
XLogP2.96
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole (CID 125461933) is 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole is Clc1ccccc1N1CC[C@H](c2nc(Cn3cccn3)no2)C1.
What is the InChIKey of 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is ZRKAATUGZXLJLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-13-4-1-2-5-14(13)21-9-6-12(10-21)16-19-15(20-23-16)11-22-8-3-7-18-22/h1-5,7-8,12H,6,9-11H2/t12-/m0/s1.
What are the key properties of 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole?
5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 329.79 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2-chlorophenyl)pyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 125461933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).