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

C18H21N5O2 — CID 56781080

IUPAC5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CN3CCCC3Cn3cccn3)no2)cc1
InChIInChI=1S/C18H21N5O2/c1-24-16-7-5-14(6-8-16)18-20-17(21-25-18)13-22-10-2-4-15(22)12-23-11-3-9-19-23/h3,5-9,11,15H,2,4,10,12-13H2,1H3
InChIKeyYWLKNBRQSZORQV-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.61
Rot. Bonds6

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

5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 56781080) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID56781080
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CN3CCCC3Cn3cccn3)no2)cc1
InChIInChI=1S/C18H21N5O2/c1-24-16-7-5-14(6-8-16)18-20-17(21-25-18)13-22-10-2-4-15(22)12-23-11-3-9-19-23/h3,5-9,11,15H,2,4,10,12-13H2,1H3
InChIKeyYWLKNBRQSZORQV-UHFFFAOYSA-N
XLogP2.61
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 56781080) is 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(CN3CCCC3Cn3cccn3)no2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YWLKNBRQSZORQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-16-7-5-14(6-8-16)18-20-17(21-25-18)13-22-10-2-4-15(22)12-23-11-3-9-19-23/h3,5-9,11,15H,2,4,10,12-13H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 339.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56781080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).