4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde

C20H28N2O3 — CID 118963051

IUPAC4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde
SMILESCCC12C=C(c3cn(C4CCCCO4)nc3C=O)CC(CC)(CC1)O2
InChIInChI=1S/C20H28N2O3/c1-3-19-8-9-20(4-2,25-19)12-15(11-19)16-13-22(21-17(16)14-23)18-7-5-6-10-24-18/h11,13-14,18H,3-10,12H2,1-2H3
InChIKeyIGJLIFNOFVOEKD-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.29
Rot. Bonds5

About 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde

4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde (PubChem CID 118963051) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde
PubChem CID118963051
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde
SMILESCCC12C=C(c3cn(C4CCCCO4)nc3C=O)CC(CC)(CC1)O2
InChIInChI=1S/C20H28N2O3/c1-3-19-8-9-20(4-2,25-19)12-15(11-19)16-13-22(21-17(16)14-23)18-7-5-6-10-24-18/h11,13-14,18H,3-10,12H2,1-2H3
InChIKeyIGJLIFNOFVOEKD-UHFFFAOYSA-N
XLogP4.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
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 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde?
The IUPAC name of 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde (CID 118963051) is 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde?
The canonical SMILES for 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde is CCC12C=C(c3cn(C4CCCCO4)nc3C=O)CC(CC)(CC1)O2.
What is the InChIKey of 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde?
The InChIKey is IGJLIFNOFVOEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-19-8-9-20(4-2,25-19)12-15(11-19)16-13-22(21-17(16)14-23)18-7-5-6-10-24-18/h11,13-14,18H,3-10,12H2,1-2H3.
What are the key properties of 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde?
4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde has a molecular weight of 344.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1-(oxan-2-yl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 118963051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).