2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde

C22H20N4O2 — CID 87285634

IUPAC2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde
SMILESCc1cc(-c2nnc(-c3cc(-c4ccccc4)n(C)n3)o2)cc(C)c1CC=O
InChIInChI=1S/C22H20N4O2/c1-14-11-17(12-15(2)18(14)9-10-27)21-23-24-22(28-21)19-13-20(26(3)25-19)16-7-5-4-6-8-16/h4-8,10-13H,9H2,1-3H3
InChIKeySUMUKEVKMDYMJT-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.16
Rot. Bonds5

About 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde

2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde (PubChem CID 87285634) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde
PubChem CID87285634
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde
SMILESCc1cc(-c2nnc(-c3cc(-c4ccccc4)n(C)n3)o2)cc(C)c1CC=O
InChIInChI=1S/C22H20N4O2/c1-14-11-17(12-15(2)18(14)9-10-27)21-23-24-22(28-21)19-13-20(26(3)25-19)16-7-5-4-6-8-16/h4-8,10-13H,9H2,1-3H3
InChIKeySUMUKEVKMDYMJT-UHFFFAOYSA-N
XLogP4.16
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde (CID 87285634) is 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde is Cc1cc(-c2nnc(-c3cc(-c4ccccc4)n(C)n3)o2)cc(C)c1CC=O.
What is the InChIKey of 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde?
The InChIKey is SUMUKEVKMDYMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-11-17(12-15(2)18(14)9-10-27)21-23-24-22(28-21)19-13-20(26(3)25-19)16-7-5-4-6-8-16/h4-8,10-13H,9H2,1-3H3.
What are the key properties of 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde?
2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde has a molecular weight of 372.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetaldehyde is sourced from PubChem (CID 87285634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).