5-bromo-1,4-dimethylpyrazole-3-carbaldehyde

C6H7BrN2O — CID 82396998

IUPAC5-bromo-1,4-dimethylpyrazole-3-carbaldehyde
SMILESCc1c(C=O)nn(C)c1Br
InChIInChI=1S/C6H7BrN2O/c1-4-5(3-10)8-9(2)6(4)7/h3H,1-2H3
InChIKeyYPVFLSVGJNOXNT-UHFFFAOYSA-N
MW203.04 g/mol
LogP1.30
Rot. Bonds1

About 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde

5-bromo-1,4-dimethylpyrazole-3-carbaldehyde (PubChem CID 82396998) has the molecular formula C6H7BrN2O and a molecular weight of 203.04 g/mol. Its IUPAC name is 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1,4-dimethylpyrazole-3-carbaldehyde
PubChem CID82396998
Molecular FormulaC6H7BrN2O
Molecular Weight203.04 g/mol
Exact Mass201.97
IUPAC Name5-bromo-1,4-dimethylpyrazole-3-carbaldehyde
SMILESCc1c(C=O)nn(C)c1Br
InChIInChI=1S/C6H7BrN2O/c1-4-5(3-10)8-9(2)6(4)7/h3H,1-2H3
InChIKeyYPVFLSVGJNOXNT-UHFFFAOYSA-N
XLogP1.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.04
LogP ≤ 51.30
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 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde?
The IUPAC name of 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde (CID 82396998) is 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde is Cc1c(C=O)nn(C)c1Br.
What is the InChIKey of 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde?
The InChIKey is YPVFLSVGJNOXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O/c1-4-5(3-10)8-9(2)6(4)7/h3H,1-2H3.
What are the key properties of 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde?
5-bromo-1,4-dimethylpyrazole-3-carbaldehyde has a molecular weight of 203.04 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,4-dimethylpyrazole-3-carbaldehyde is sourced from PubChem (CID 82396998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).