2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde

C10H8BrN3O — CID 174703787

IUPAC2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde
SMILESO=CC(Br)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C10H8BrN3O/c11-9(7-15)8-2-3-10(12-6-8)14-5-1-4-13-14/h1-7,9H
InChIKeyIYESVWNBEANKQX-UHFFFAOYSA-N
MW266.10 g/mol
LogP1.90
Rot. Bonds3

About 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde

2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde (PubChem CID 174703787) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde
PubChem CID174703787
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde
SMILESO=CC(Br)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C10H8BrN3O/c11-9(7-15)8-2-3-10(12-6-8)14-5-1-4-13-14/h1-7,9H
InChIKeyIYESVWNBEANKQX-UHFFFAOYSA-N
XLogP1.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde?
The IUPAC name of 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde (CID 174703787) is 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde is O=CC(Br)c1ccc(-n2cccn2)nc1.
What is the InChIKey of 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde?
The InChIKey is IYESVWNBEANKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c11-9(7-15)8-2-3-10(12-6-8)14-5-1-4-13-14/h1-7,9H.
What are the key properties of 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde?
2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde has a molecular weight of 266.10 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(6-pyrazol-1-yl-3-pyridinyl)acetaldehyde is sourced from PubChem (CID 174703787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).