5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde

C13H13BrN2O2 — CID 114279041

IUPAC5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde
SMILESCc1cnn(CCOc2ccc(Br)cc2C=O)c1
InChIInChI=1S/C13H13BrN2O2/c1-10-7-15-16(8-10)4-5-18-13-3-2-12(14)6-11(13)9-17/h2-3,6-9H,4-5H2,1H3
InChIKeyQXIMRVIRAILOIP-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.85
Rot. Bonds5

About 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde

5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde (PubChem CID 114279041) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde
PubChem CID114279041
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde
SMILESCc1cnn(CCOc2ccc(Br)cc2C=O)c1
InChIInChI=1S/C13H13BrN2O2/c1-10-7-15-16(8-10)4-5-18-13-3-2-12(14)6-11(13)9-17/h2-3,6-9H,4-5H2,1H3
InChIKeyQXIMRVIRAILOIP-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde (CID 114279041) is 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde is Cc1cnn(CCOc2ccc(Br)cc2C=O)c1.
What is the InChIKey of 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde?
The InChIKey is QXIMRVIRAILOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-10-7-15-16(8-10)4-5-18-13-3-2-12(14)6-11(13)9-17/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde?
5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde has a molecular weight of 309.16 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 114279041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).