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

C23H22F3N5O3 — CID 19550655

IUPAC2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(C23CC4CC(CC(Cc5nnc(-c6cccc(C(F)(F)F)c6)o5)(C4)C2)C3)c1
InChIInChI=1S/C23H22F3N5O3/c24-23(25,26)17-3-1-2-16(5-17)20-29-28-19(34-20)10-21-6-14-4-15(7-21)9-22(8-14,13-21)30-12-18(11-27-30)31(32)33/h1-3,5,11-12,14-15H,4,6-10,13H2
InChIKeyBSMPYWPNQOXJJN-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.40
Rot. Bonds5

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

2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19550655) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19550655
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(C23CC4CC(CC(Cc5nnc(-c6cccc(C(F)(F)F)c6)o5)(C4)C2)C3)c1
InChIInChI=1S/C23H22F3N5O3/c24-23(25,26)17-3-1-2-16(5-17)20-29-28-19(34-20)10-21-6-14-4-15(7-21)9-22(8-14,13-21)30-12-18(11-27-30)31(32)33/h1-3,5,11-12,14-15H,4,6-10,13H2
InChIKeyBSMPYWPNQOXJJN-UHFFFAOYSA-N
XLogP5.40
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.40
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-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19550655) is 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(C23CC4CC(CC(Cc5nnc(-c6cccc(C(F)(F)F)c6)o5)(C4)C2)C3)c1.
What is the InChIKey of 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is BSMPYWPNQOXJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c24-23(25,26)17-3-1-2-16(5-17)20-29-28-19(34-20)10-21-6-14-4-15(7-21)9-22(8-14,13-21)30-12-18(11-27-30)31(32)33/h1-3,5,11-12,14-15H,4,6-10,13H2.
What are the key properties of 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 473.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).