2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

C21H24N4O2 — CID 58559090

IUPAC2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
SMILESCc1cc(-c2noc(-c3n[nH]c4c3CCC(C)(C)C4)n2)cc(C)c1CC=O
InChIInChI=1S/C21H24N4O2/c1-12-9-14(10-13(2)15(12)6-8-26)19-22-20(27-25-19)18-16-5-7-21(3,4)11-17(16)23-24-18/h8-10H,5-7,11H2,1-4H3,(H,23,24)
InChIKeyBXCKWWFGOPZNDG-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.00
Rot. Bonds4

About 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (PubChem CID 58559090) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
PubChem CID58559090
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
SMILESCc1cc(-c2noc(-c3n[nH]c4c3CCC(C)(C)C4)n2)cc(C)c1CC=O
InChIInChI=1S/C21H24N4O2/c1-12-9-14(10-13(2)15(12)6-8-26)19-22-20(27-25-19)18-16-5-7-21(3,4)11-17(16)23-24-18/h8-10H,5-7,11H2,1-4H3,(H,23,24)
InChIKeyBXCKWWFGOPZNDG-UHFFFAOYSA-N
XLogP4.00
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
The IUPAC name of 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (CID 58559090) is 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
The canonical SMILES for 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is Cc1cc(-c2noc(-c3n[nH]c4c3CCC(C)(C)C4)n2)cc(C)c1CC=O.
What is the InChIKey of 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
The InChIKey is BXCKWWFGOPZNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12-9-14(10-13(2)15(12)6-8-26)19-22-20(27-25-19)18-16-5-7-21(3,4)11-17(16)23-24-18/h8-10H,5-7,11H2,1-4H3,(H,23,24).
What are the key properties of 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde has a molecular weight of 364.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is sourced from PubChem (CID 58559090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).