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

C18H21N5O — CID 51104532

IUPAC3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CN3CCC(c4ccn[nH]4)CC3)n2)c1
InChIInChI=1S/C18H21N5O/c1-13-3-2-4-15(11-13)18-20-17(24-22-18)12-23-9-6-14(7-10-23)16-5-8-19-21-16/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,19,21)
InChIKeyMRMZQYKYMUDBKK-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.15
Rot. Bonds4

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

3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 51104532) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID51104532
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CN3CCC(c4ccn[nH]4)CC3)n2)c1
InChIInChI=1S/C18H21N5O/c1-13-3-2-4-15(11-13)18-20-17(24-22-18)12-23-9-6-14(7-10-23)16-5-8-19-21-16/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,19,21)
InChIKeyMRMZQYKYMUDBKK-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-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 51104532) is 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(CN3CCC(c4ccn[nH]4)CC3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is MRMZQYKYMUDBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-3-2-4-15(11-13)18-20-17(24-22-18)12-23-9-6-14(7-10-23)16-5-8-19-21-16/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,19,21).
What are the key properties of 3-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-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-(3-methylphenyl)-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51104532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).