3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde

C21H22N4O2 — CID 170778379

IUPAC3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(n2cc(-c3cnc4c(C5CCOCC5)cccc4n3)cn2)C1
InChIInChI=1S/C21H22N4O2/c26-13-14-8-17(9-14)25-12-16(10-23-25)20-11-22-21-18(2-1-3-19(21)24-20)15-4-6-27-7-5-15/h1-3,10-15,17H,4-9H2
InChIKeyQMJOTVJROFOBHN-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds4

About 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde

3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde (PubChem CID 170778379) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde
PubChem CID170778379
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(n2cc(-c3cnc4c(C5CCOCC5)cccc4n3)cn2)C1
InChIInChI=1S/C21H22N4O2/c26-13-14-8-17(9-14)25-12-16(10-23-25)20-11-22-21-18(2-1-3-19(21)24-20)15-4-6-27-7-5-15/h1-3,10-15,17H,4-9H2
InChIKeyQMJOTVJROFOBHN-UHFFFAOYSA-N
XLogP3.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
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 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde (CID 170778379) is 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde is O=CC1CC(n2cc(-c3cnc4c(C5CCOCC5)cccc4n3)cn2)C1.
What is the InChIKey of 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
The InChIKey is QMJOTVJROFOBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-13-14-8-17(9-14)25-12-16(10-23-25)20-11-22-21-18(2-1-3-19(21)24-20)15-4-6-27-7-5-15/h1-3,10-15,17H,4-9H2.
What are the key properties of 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde has a molecular weight of 362.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 170778379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).