2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

C22H28N4O2 — CID 87285453

IUPAC2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
SMILESCCn1nc(-c2nc(-c3cc(C)c(CC=O)c(C)c3)no2)cc1CC(C)(C)C
InChIInChI=1S/C22H28N4O2/c1-7-26-17(13-22(4,5)6)12-19(24-26)21-23-20(25-28-21)16-10-14(2)18(8-9-27)15(3)11-16/h9-12H,7-8,13H2,1-6H3
InChIKeyMABTWTGWKJRQKH-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.57
Rot. Bonds6

About 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (PubChem CID 87285453) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
PubChem CID87285453
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
SMILESCCn1nc(-c2nc(-c3cc(C)c(CC=O)c(C)c3)no2)cc1CC(C)(C)C
InChIInChI=1S/C22H28N4O2/c1-7-26-17(13-22(4,5)6)12-19(24-26)21-23-20(25-28-21)16-10-14(2)18(8-9-27)15(3)11-16/h9-12H,7-8,13H2,1-6H3
InChIKeyMABTWTGWKJRQKH-UHFFFAOYSA-N
XLogP4.57
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 87285465
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559139
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
1-[2-[4-[5-(1-ethyl-5-propan-2-yloxypyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethyl]piperidine-4-carboxylic acid
CID 54756351
2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559358
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 143992830
3-(4-tert-butylphenyl)-5-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 143992713
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-3-(6-methoxy-2,5-dimethyl-3-pyridinyl)-1,2,4-oxadiazole
CID 123171021

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
The IUPAC name of 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (CID 87285453) is 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
The canonical SMILES for 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is CCn1nc(-c2nc(-c3cc(C)c(CC=O)c(C)c3)no2)cc1CC(C)(C)C.
What is the InChIKey of 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
The InChIKey is MABTWTGWKJRQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-7-26-17(13-22(4,5)6)12-19(24-26)21-23-20(25-28-21)16-10-14(2)18(8-9-27)15(3)11-16/h9-12H,7-8,13H2,1-6H3.
What are the key properties of 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?
2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde has a molecular weight of 380.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-(2,2-dimethylpropyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is sourced from PubChem (CID 87285453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).