3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C13H14BrN3O — CID 114059311

IUPAC3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)c(-c2ccc(Br)cn2)n1
InChIInChI=1S/C13H14BrN3O/c1-9(2)6-17-7-10(8-18)13(16-17)12-4-3-11(14)5-15-12/h3-5,7-9H,6H2,1-2H3
InChIKeyQTKZNPXSSQZNCP-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.18
Rot. Bonds4

About 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 114059311) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID114059311
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)c(-c2ccc(Br)cn2)n1
InChIInChI=1S/C13H14BrN3O/c1-9(2)6-17-7-10(8-18)13(16-17)12-4-3-11(14)5-15-12/h3-5,7-9H,6H2,1-2H3
InChIKeyQTKZNPXSSQZNCP-UHFFFAOYSA-N
XLogP3.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 114059311) is 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is CC(C)Cn1cc(C=O)c(-c2ccc(Br)cn2)n1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is QTKZNPXSSQZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9(2)6-17-7-10(8-18)13(16-17)12-4-3-11(14)5-15-12/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 308.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 114059311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).