4-bromo-1-methylpyrazole-3-carbaldehyde

C5H5BrN2O — CID 2735595

IUPAC4-bromo-1-methylpyrazole-3-carbaldehyde
SMILESCn1cc(Br)c(C=O)n1
InChIInChI=1S/C5H5BrN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKeyKGIYMMPLYIITLL-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.00
Rot. Bonds1

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

4-bromo-1-methylpyrazole-3-carbaldehyde (PubChem CID 2735595) has the molecular formula C5H5BrN2O and a molecular weight of 189.01 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-methylpyrazole-3-carbaldehyde
PubChem CID2735595
Molecular FormulaC5H5BrN2O
Molecular Weight189.01 g/mol
Exact Mass187.96
IUPAC Name4-bromo-1-methylpyrazole-3-carbaldehyde
SMILESCn1cc(Br)c(C=O)n1
InChIInChI=1S/C5H5BrN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKeyKGIYMMPLYIITLL-UHFFFAOYSA-N
XLogP1.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.00
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-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-bromo-1-methylpyrazole-3-carbaldehyde (CID 2735595) is 4-bromo-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-bromo-1-methylpyrazole-3-carbaldehyde is Cn1cc(Br)c(C=O)n1.
What is the InChIKey of 4-bromo-1-methylpyrazole-3-carbaldehyde?
The InChIKey is KGIYMMPLYIITLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3.
What are the key properties of 4-bromo-1-methylpyrazole-3-carbaldehyde?
4-bromo-1-methylpyrazole-3-carbaldehyde has a molecular weight of 189.01 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 2735595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).