3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde

C22H30N2O4 — CID 118963080

IUPAC3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESCCC1(CC)CC2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)OC1=O
InChIInChI=1S/C22H30N2O4/c1-3-21(4-2)15-22(28-20(21)26)10-8-16(9-11-22)19-17(14-25)13-24(23-19)18-7-5-6-12-27-18/h8,13-14,18H,3-7,9-12,15H2,1-2H3
InChIKeyWGYBEERHDMQAGQ-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.45
Rot. Bonds5

About 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde

3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 118963080) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
PubChem CID118963080
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESCCC1(CC)CC2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)OC1=O
InChIInChI=1S/C22H30N2O4/c1-3-21(4-2)15-22(28-20(21)26)10-8-16(9-11-22)19-17(14-25)13-24(23-19)18-7-5-6-12-27-18/h8,13-14,18H,3-7,9-12,15H2,1-2H3
InChIKeyWGYBEERHDMQAGQ-UHFFFAOYSA-N
XLogP4.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.45
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-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde (CID 118963080) is 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde is CCC1(CC)CC2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)OC1=O.
What is the InChIKey of 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is WGYBEERHDMQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-3-21(4-2)15-22(28-20(21)26)10-8-16(9-11-22)19-17(14-25)13-24(23-19)18-7-5-6-12-27-18/h8,13-14,18H,3-7,9-12,15H2,1-2H3.
What are the key properties of 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 386.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2-oxo-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 118963080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).