3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde

C15H18N2O2 — CID 64800173

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde
SMILESCCC(C)n1ccc(COc2cccc(C=O)c2)n1
InChIInChI=1S/C15H18N2O2/c1-3-12(2)17-8-7-14(16-17)11-19-15-6-4-5-13(9-15)10-18/h4-10,12H,3,11H2,1-2H3
InChIKeyFEEJTBRVSCPYBZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.25
Rot. Bonds6

About 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde

3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde (PubChem CID 64800173) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde
PubChem CID64800173
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde
SMILESCCC(C)n1ccc(COc2cccc(C=O)c2)n1
InChIInChI=1S/C15H18N2O2/c1-3-12(2)17-8-7-14(16-17)11-19-15-6-4-5-13(9-15)10-18/h4-10,12H,3,11H2,1-2H3
InChIKeyFEEJTBRVSCPYBZ-UHFFFAOYSA-N
XLogP3.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.25
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

1-butan-2-yl-3-[(3-methylphenoxy)methyl]pyrazole
CID 64779517
1-[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanone
CID 64801500
1-butan-2-yl-3-[(3-fluoro-4-methylphenoxy)methyl]pyrazole
CID 107171387
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenyl]boronic acid
CID 83136882
1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
CID 113240237
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridine
CID 112558733
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenol
CID 64783416
N-methyl-1-[3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64801948

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde (CID 64800173) is 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde is CCC(C)n1ccc(COc2cccc(C=O)c2)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde?
The InChIKey is FEEJTBRVSCPYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-12(2)17-8-7-14(16-17)11-19-15-6-4-5-13(9-15)10-18/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde?
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde has a molecular weight of 258.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 64800173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).