2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde

C16H18N2O2 — CID 170984370

IUPAC2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
SMILESCc1cc(-c2ccnn2C2CCCCO2)ccc1C=O
InChIInChI=1S/C16H18N2O2/c1-12-10-13(5-6-14(12)11-19)15-7-8-17-18(15)16-4-2-3-9-20-16/h5-8,10-11,16H,2-4,9H2,1H3
InChIKeyLQABZLXLWYQITE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.37
Rot. Bonds3

About 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde

2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde (PubChem CID 170984370) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
PubChem CID170984370
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
SMILESCc1cc(-c2ccnn2C2CCCCO2)ccc1C=O
InChIInChI=1S/C16H18N2O2/c1-12-10-13(5-6-14(12)11-19)15-7-8-17-18(15)16-4-2-3-9-20-16/h5-8,10-11,16H,2-4,9H2,1H3
InChIKeyLQABZLXLWYQITE-UHFFFAOYSA-N
XLogP3.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
2-methoxy-5-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 154925986
3-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 170984356
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal
CID 134511087
1-[2-(methylideneamino)-4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]ethenol
CID 142517012
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 131731838
CID 88950303
CID 88950303
3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]-2-methylpropane-1,2-diol;cyclobutane
CID 154649345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
The IUPAC name of 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde (CID 170984370) is 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde.
What is the SMILES notation for 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
The canonical SMILES for 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde is Cc1cc(-c2ccnn2C2CCCCO2)ccc1C=O.
What is the InChIKey of 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
The InChIKey is LQABZLXLWYQITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-10-13(5-6-14(12)11-19)15-7-8-17-18(15)16-4-2-3-9-20-16/h5-8,10-11,16H,2-4,9H2,1H3.
What are the key properties of 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde has a molecular weight of 270.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde is sourced from PubChem (CID 170984370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).