3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C22H22N4O2 — CID 87521796

IUPAC3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCc1noc(C)c1-c1cccc(-c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)c1
InChIInChI=1S/C22H22N4O2/c1-13-19(14(2)28-26-13)16-7-5-6-15(8-16)18-11-24-21-20(25-18)17(10-23-21)9-22(3,4)12-27/h5-8,10-12H,9H2,1-4H3,(H,23,24)
InChIKeyIJEJDPBQPUCNSO-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.66
Rot. Bonds5

About 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87521796) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87521796
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCc1noc(C)c1-c1cccc(-c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)c1
InChIInChI=1S/C22H22N4O2/c1-13-19(14(2)28-26-13)16-7-5-6-15(8-16)18-11-24-21-20(25-18)17(10-23-21)9-22(3,4)12-27/h5-8,10-12H,9H2,1-4H3,(H,23,24)
InChIKeyIJEJDPBQPUCNSO-UHFFFAOYSA-N
XLogP4.66
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.66
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 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87521796) is 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is Cc1noc(C)c1-c1cccc(-c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)c1.
What is the InChIKey of 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is IJEJDPBQPUCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13-19(14(2)28-26-13)16-7-5-6-15(8-16)18-11-24-21-20(25-18)17(10-23-21)9-22(3,4)12-27/h5-8,10-12H,9H2,1-4H3,(H,23,24).
What are the key properties of 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 374.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87521796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).