3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole

C19H23N5O4S — CID 164640560

IUPAC3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole
SMILESCCn1cc(S(=O)(=O)N2CC[C@H](c3noc(COCc4ccccc4)n3)C2)cn1
InChIInChI=1S/C19H23N5O4S/c1-2-23-12-17(10-20-23)29(25,26)24-9-8-16(11-24)19-21-18(28-22-19)14-27-13-15-6-4-3-5-7-15/h3-7,10,12,16H,2,8-9,11,13-14H2,1H3/t16-/m0/s1
InChIKeyYFXYVUNQGLEERU-INIZCTEOSA-N
MW417.49 g/mol
LogP2.18
Rot. Bonds8

About 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole

3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole (PubChem CID 164640560) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole
PubChem CID164640560
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole
SMILESCCn1cc(S(=O)(=O)N2CC[C@H](c3noc(COCc4ccccc4)n3)C2)cn1
InChIInChI=1S/C19H23N5O4S/c1-2-23-12-17(10-20-23)29(25,26)24-9-8-16(11-24)19-21-18(28-22-19)14-27-13-15-6-4-3-5-7-15/h3-7,10,12,16H,2,8-9,11,13-14H2,1H3/t16-/m0/s1
InChIKeyYFXYVUNQGLEERU-INIZCTEOSA-N
XLogP2.18
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 91905638
N-benzyl-3-[5-(phenylmethoxymethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxamide
CID 91907968
2-cyclohexyl-1-[3-[5-(phenylmethoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 91920623
2-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-methyl-1-propylimidazole
CID 164637005
2-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-3-propylimidazo[4,5-b]pyridine
CID 95110380
1-ethyl-4-[3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]sulfonylpyrazole
CID 91919967
(2-ethylpyrazol-3-yl)-[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 91918529
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92590167
3-cyclopropyl-5-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 163339762
N-cyclohexyl-3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 92590162

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole (CID 164640560) is 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole is CCn1cc(S(=O)(=O)N2CC[C@H](c3noc(COCc4ccccc4)n3)C2)cn1.
What is the InChIKey of 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is YFXYVUNQGLEERU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-2-23-12-17(10-20-23)29(25,26)24-9-8-16(11-24)19-21-18(28-22-19)14-27-13-15-6-4-3-5-7-15/h3-7,10,12,16H,2,8-9,11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole?
3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 417.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(phenylmethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 164640560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).