(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C14H19N5O2 — CID 97369233

IUPAC(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1noc([C@@H]2C[C@H]3CN(Cc4cnn(C)c4)C[C@H]3O2)n1
InChIInChI=1S/C14H19N5O2/c1-9-16-14(21-17-9)12-3-11-7-19(8-13(11)20-12)6-10-4-15-18(2)5-10/h4-5,11-13H,3,6-8H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyLKXDOPWFGQYFAS-RWMBFGLXSA-N
MW289.34 g/mol
LogP1.07
Rot. Bonds3

About (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 97369233) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID97369233
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1noc([C@@H]2C[C@H]3CN(Cc4cnn(C)c4)C[C@H]3O2)n1
InChIInChI=1S/C14H19N5O2/c1-9-16-14(21-17-9)12-3-11-7-19(8-13(11)20-12)6-10-4-15-18(2)5-10/h4-5,11-13H,3,6-8H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyLKXDOPWFGQYFAS-RWMBFGLXSA-N
XLogP1.07
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 118739272
(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155828765
4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 167762960
[5-[3-(1-Methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine
CID 80007024
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}cyclopropanamine
CID 91839949
(3aR,5S,7aR)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380062
(3aR,5R,7aR)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380220
(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97380877
(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97380928
(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97411871
[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 97422213
[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 97422214

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 97369233) is (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1noc([C@@H]2C[C@H]3CN(Cc4cnn(C)c4)C[C@H]3O2)n1.
What is the InChIKey of (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is LKXDOPWFGQYFAS-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-9-16-14(21-17-9)12-3-11-7-19(8-13(11)20-12)6-10-4-15-18(2)5-10/h4-5,11-13H,3,6-8H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 289.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 97369233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).