3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde

C13H13BrN2O2 — CID 55147721

IUPAC3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
SMILESCCn1cc(COc2ccc(C=O)cc2Br)cn1
InChIInChI=1S/C13H13BrN2O2/c1-2-16-7-11(6-15-16)9-18-13-4-3-10(8-17)5-12(13)14/h3-8H,2,9H2,1H3
InChIKeyDVEGYIPKFQKEBR-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.06
Rot. Bonds5

About 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde

3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde (PubChem CID 55147721) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
PubChem CID55147721
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
SMILESCCn1cc(COc2ccc(C=O)cc2Br)cn1
InChIInChI=1S/C13H13BrN2O2/c1-2-16-7-11(6-15-16)9-18-13-4-3-10(8-17)5-12(13)14/h3-8H,2,9H2,1H3
InChIKeyDVEGYIPKFQKEBR-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.06
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

4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
CID 62126534
1-[3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]propan-2-amine
CID 63050307
3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde
CID 166691759
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
(1R)-1-[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 63365906
3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde
CID 66153478
1-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 62127437
4-[(2-bromo-4-formylphenoxy)methyl]benzoate
CID 4745765
N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107742257
4-[(3-bromo-4-methoxyphenyl)methoxy]-1-ethylpyrazole
CID 116804533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde (CID 55147721) is 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde is CCn1cc(COc2ccc(C=O)cc2Br)cn1.
What is the InChIKey of 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde?
The InChIKey is DVEGYIPKFQKEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-16-7-11(6-15-16)9-18-13-4-3-10(8-17)5-12(13)14/h3-8H,2,9H2,1H3.
What are the key properties of 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde?
3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde has a molecular weight of 309.16 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 55147721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).