5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole

C20H23N5O — CID 128968920

IUPAC5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc([C@@]34CCC[C@@H]3CN(Cc3ccn[nH]3)C4)n2)cc1
InChIInChI=1S/C20H23N5O/c1-2-5-15(6-3-1)11-18-22-19(26-24-18)20-9-4-7-16(20)12-25(14-20)13-17-8-10-21-23-17/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H,21,23)/t16-,20-/m1/s1
InChIKeyRHNHOXQOPCCZFY-OXQOHEQNSA-N
MW349.44 g/mol
LogP2.94
Rot. Bonds5

About 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole

5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole (PubChem CID 128968920) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
PubChem CID128968920
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc([C@@]34CCC[C@@H]3CN(Cc3ccn[nH]3)C4)n2)cc1
InChIInChI=1S/C20H23N5O/c1-2-5-15(6-3-1)11-18-22-19(26-24-18)20-9-4-7-16(20)12-25(14-20)13-17-8-10-21-23-17/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H,21,23)/t16-,20-/m1/s1
InChIKeyRHNHOXQOPCCZFY-OXQOHEQNSA-N
XLogP2.94
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole (CID 128968920) is 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole is c1ccc(Cc2noc([C@@]34CCC[C@@H]3CN(Cc3ccn[nH]3)C4)n2)cc1.
What is the InChIKey of 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The InChIKey is RHNHOXQOPCCZFY-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H23N5O/c1-2-5-15(6-3-1)11-18-22-19(26-24-18)20-9-4-7-16(20)12-25(14-20)13-17-8-10-21-23-17/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H,21,23)/t16-,20-/m1/s1.
What are the key properties of 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole has a molecular weight of 349.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole is sourced from PubChem (CID 128968920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).