4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde

C7H9BrN2O — CID 83910069

IUPAC4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde
SMILESCCc1c(Br)c(C=O)nn1C
InChIInChI=1S/C7H9BrN2O/c1-3-6-7(8)5(4-11)9-10(6)2/h4H,3H2,1-2H3
InChIKeyRBAYHTKXOJCSCH-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.56
Rot. Bonds2

About 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde

4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde (PubChem CID 83910069) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde
PubChem CID83910069
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde
SMILESCCc1c(Br)c(C=O)nn1C
InChIInChI=1S/C7H9BrN2O/c1-3-6-7(8)5(4-11)9-10(6)2/h4H,3H2,1-2H3
InChIKeyRBAYHTKXOJCSCH-UHFFFAOYSA-N
XLogP1.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde (CID 83910069) is 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde is CCc1c(Br)c(C=O)nn1C.
What is the InChIKey of 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde?
The InChIKey is RBAYHTKXOJCSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-3-6-7(8)5(4-11)9-10(6)2/h4H,3H2,1-2H3.
What are the key properties of 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde?
4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde has a molecular weight of 217.07 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 83910069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).