3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

C18H21N5O — CID 51104444

IUPAC3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCC(c3ccn[nH]3)CC2)n1
InChIInChI=1S/C18H21N5O/c1-13-4-2-3-5-15(13)18-20-17(24-22-18)12-23-10-7-14(8-11-23)16-6-9-19-21-16/h2-6,9,14H,7-8,10-12H2,1H3,(H,19,21)
InChIKeyQNIPHJOUGDLJHR-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.15
Rot. Bonds4

About 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 51104444) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID51104444
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCC(c3ccn[nH]3)CC2)n1
InChIInChI=1S/C18H21N5O/c1-13-4-2-3-5-15(13)18-20-17(24-22-18)12-23-10-7-14(8-11-23)16-6-9-19-21-16/h2-6,9,14H,7-8,10-12H2,1H3,(H,19,21)
InChIKeyQNIPHJOUGDLJHR-UHFFFAOYSA-N
XLogP3.15
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 51104444) is 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CN2CCC(c3ccn[nH]3)CC2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is QNIPHJOUGDLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-4-2-3-5-15(13)18-20-17(24-22-18)12-23-10-7-14(8-11-23)16-6-9-19-21-16/h2-6,9,14H,7-8,10-12H2,1H3,(H,19,21).
What are the key properties of 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 323.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51104444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).