5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C16H20N6O3 — CID 75374274

IUPAC5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cnc(N2CCN(Cc3noc(C4CC4)n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O3/c1-11-8-13(22(23)24)15(17-9-11)21-6-4-20(5-7-21)10-14-18-16(25-19-14)12-2-3-12/h8-9,12H,2-7,10H2,1H3
InChIKeyLHHMEDLAXMRIMF-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.88
Rot. Bonds5

About 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 75374274) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID75374274
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cnc(N2CCN(Cc3noc(C4CC4)n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O3/c1-11-8-13(22(23)24)15(17-9-11)21-6-4-20(5-7-21)10-14-18-16(25-19-14)12-2-3-12/h8-9,12H,2-7,10H2,1H3
InChIKeyLHHMEDLAXMRIMF-UHFFFAOYSA-N
XLogP1.88
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 75374274) is 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cnc(N2CCN(Cc3noc(C4CC4)n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is LHHMEDLAXMRIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-11-8-13(22(23)24)15(17-9-11)21-6-4-20(5-7-21)10-14-18-16(25-19-14)12-2-3-12/h8-9,12H,2-7,10H2,1H3.
What are the key properties of 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 344.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[4-(5-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 75374274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).