4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde

C16H16N2O3 — CID 162696460

IUPAC4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
SMILESO=Cc1ccc(-c2cnn(C3CCCCO3)c2)cc1C=O
InChIInChI=1S/C16H16N2O3/c19-10-13-5-4-12(7-14(13)11-20)15-8-17-18(9-15)16-3-1-2-6-21-16/h4-5,7-11,16H,1-3,6H2
InChIKeyVUVUIIBJOMPIQV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.87
Rot. Bonds4

About 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde

4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde (PubChem CID 162696460) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde.

Molecular Properties

Compound Name4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
PubChem CID162696460
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
SMILESO=Cc1ccc(-c2cnn(C3CCCCO3)c2)cc1C=O
InChIInChI=1S/C16H16N2O3/c19-10-13-5-4-12(7-14(13)11-20)15-8-17-18(9-15)16-3-1-2-6-21-16/h4-5,7-11,16H,1-3,6H2
InChIKeyVUVUIIBJOMPIQV-UHFFFAOYSA-N
XLogP2.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
5-[1-(oxan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 171770243
5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyrimidine
CID 126433846
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
3-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]cyclobutan-1-amine
CID 167978748
N,N-dimethyl-5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyridin-2-amine
CID 126430312
3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine
CID 166173787
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 169094884
[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methanamine
CID 169094860

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde?
The IUPAC name of 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde (CID 162696460) is 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde.
What is the SMILES notation for 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde?
The canonical SMILES for 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde is O=Cc1ccc(-c2cnn(C3CCCCO3)c2)cc1C=O.
What is the InChIKey of 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde?
The InChIKey is VUVUIIBJOMPIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-10-13-5-4-12(7-14(13)11-20)15-8-17-18(9-15)16-3-1-2-6-21-16/h4-5,7-11,16H,1-3,6H2.
What are the key properties of 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde?
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde has a molecular weight of 284.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde is sourced from PubChem (CID 162696460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).