5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde

C19H22N2O3 — CID 167497420

IUPAC5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(C23CCC(COCc4ccccc4)(CC2)OC3)[nH]n1
InChIInChI=1S/C19H22N2O3/c22-11-16-10-17(21-20-16)18-6-8-19(9-7-18,24-13-18)14-23-12-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-14H2,(H,20,21)
InChIKeyUVYWPZMRZMUJSD-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.02
Rot. Bonds6

About 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde

5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde (PubChem CID 167497420) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde
PubChem CID167497420
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(C23CCC(COCc4ccccc4)(CC2)OC3)[nH]n1
InChIInChI=1S/C19H22N2O3/c22-11-16-10-17(21-20-16)18-6-8-19(9-7-18,24-13-18)14-23-12-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-14H2,(H,20,21)
InChIKeyUVYWPZMRZMUJSD-UHFFFAOYSA-N
XLogP3.02
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 167497503
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde
CID 23256312
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde
CID 166792369
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
5-(3-phenylmethoxypropyl)-1,2-oxazole-3-carbaldehyde
CID 134390229
3,3-bis(phenylmethoxymethyl)azetidine
CID 139666551
1-[1-(phenylmethoxymethyl)cyclopropyl]sulfonylcyclopropane-1-carbaldehyde
CID 153461531
1-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
CID 97033912
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737

Frequently Asked Questions

What is the IUPAC name of 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde (CID 167497420) is 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde is O=Cc1cc(C23CCC(COCc4ccccc4)(CC2)OC3)[nH]n1.
What is the InChIKey of 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde?
The InChIKey is UVYWPZMRZMUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-11-16-10-17(21-20-16)18-6-8-19(9-7-18,24-13-18)14-23-12-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-14H2,(H,20,21).
What are the key properties of 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde?
5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde has a molecular weight of 326.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 167497420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).