5-(bromomethyl)-1H-pyrazole-3-carbaldehyde

C5H5BrN2O — CID 155128440

IUPAC5-(bromomethyl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(CBr)[nH]n1
InChIInChI=1S/C5H5BrN2O/c6-2-4-1-5(3-9)8-7-4/h1,3H,2H2,(H,7,8)
InChIKeyKVGXYPZJDLBTDG-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.12
Rot. Bonds2

About 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde

5-(bromomethyl)-1H-pyrazole-3-carbaldehyde (PubChem CID 155128440) has the molecular formula C5H5BrN2O and a molecular weight of 189.01 g/mol. Its IUPAC name is 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(bromomethyl)-1H-pyrazole-3-carbaldehyde
PubChem CID155128440
Molecular FormulaC5H5BrN2O
Molecular Weight189.01 g/mol
Exact Mass187.96
IUPAC Name5-(bromomethyl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(CBr)[nH]n1
InChIInChI=1S/C5H5BrN2O/c6-2-4-1-5(3-9)8-7-4/h1,3H,2H2,(H,7,8)
InChIKeyKVGXYPZJDLBTDG-UHFFFAOYSA-N
XLogP1.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde (CID 155128440) is 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde is O=Cc1cc(CBr)[nH]n1.
What is the InChIKey of 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde?
The InChIKey is KVGXYPZJDLBTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O/c6-2-4-1-5(3-9)8-7-4/h1,3H,2H2,(H,7,8).
What are the key properties of 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde?
5-(bromomethyl)-1H-pyrazole-3-carbaldehyde has a molecular weight of 189.01 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 155128440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).