3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal

C8H11BrN2O — CID 63040397

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal
SMILESCc1nn(CCC=O)c(C)c1Br
InChIInChI=1S/C8H11BrN2O/c1-6-8(9)7(2)11(10-6)4-3-5-12/h5H,3-4H2,1-2H3
InChIKeyQGDGLLPCOKKNAV-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.85
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal

3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal (PubChem CID 63040397) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal
PubChem CID63040397
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal
SMILESCc1nn(CCC=O)c(C)c1Br
InChIInChI=1S/C8H11BrN2O/c1-6-8(9)7(2)11(10-6)4-3-5-12/h5H,3-4H2,1-2H3
InChIKeyQGDGLLPCOKKNAV-UHFFFAOYSA-N
XLogP1.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.85
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 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal (CID 63040397) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal is Cc1nn(CCC=O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal?
The InChIKey is QGDGLLPCOKKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-6-8(9)7(2)11(10-6)4-3-5-12/h5H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal has a molecular weight of 231.09 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanal is sourced from PubChem (CID 63040397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).