2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C18H23N5O3 — CID 19552408

IUPAC2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cc([N+](=O)[O-])nn1CCc1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C18H23N5O3/c1-11-4-15(23(24)25)21-22(11)3-2-16-19-20-17(26-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h4,12-14H,2-3,5-10H2,1H3
InChIKeyHTQVCXRHKVCZTM-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.19
Rot. Bonds5

About 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19552408) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19552408
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cc([N+](=O)[O-])nn1CCc1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C18H23N5O3/c1-11-4-15(23(24)25)21-22(11)3-2-16-19-20-17(26-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h4,12-14H,2-3,5-10H2,1H3
InChIKeyHTQVCXRHKVCZTM-UHFFFAOYSA-N
XLogP3.19
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19552408) is 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is Cc1cc([N+](=O)[O-])nn1CCc1nnc(C23CC4CC(CC(C4)C2)C3)o1.
What is the InChIKey of 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is HTQVCXRHKVCZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-4-15(23(24)25)21-22(11)3-2-16-19-20-17(26-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h4,12-14H,2-3,5-10H2,1H3.
What are the key properties of 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 357.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).