1,3-ditert-butylpyrazole-4-carbaldehyde

C12H20N2O — CID 43141241

IUPAC1,3-ditert-butylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(C(C)(C)C)cc1C=O
InChIInChI=1S/C12H20N2O/c1-11(2,3)10-9(8-15)7-14(13-10)12(4,5)6/h7-8H,1-6H3
InChIKeyLTANGQYFUXZLAO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.75
Rot. Bonds1

About 1,3-ditert-butylpyrazole-4-carbaldehyde

1,3-ditert-butylpyrazole-4-carbaldehyde (PubChem CID 43141241) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1,3-ditert-butylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-ditert-butylpyrazole-4-carbaldehyde
PubChem CID43141241
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1,3-ditert-butylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(C(C)(C)C)cc1C=O
InChIInChI=1S/C12H20N2O/c1-11(2,3)10-9(8-15)7-14(13-10)12(4,5)6/h7-8H,1-6H3
InChIKeyLTANGQYFUXZLAO-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.75
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 1,3-ditert-butylpyrazole-4-carbaldehyde?
The IUPAC name of 1,3-ditert-butylpyrazole-4-carbaldehyde (CID 43141241) is 1,3-ditert-butylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-ditert-butylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-ditert-butylpyrazole-4-carbaldehyde is CC(C)(C)c1nn(C(C)(C)C)cc1C=O.
What is the InChIKey of 1,3-ditert-butylpyrazole-4-carbaldehyde?
The InChIKey is LTANGQYFUXZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2,3)10-9(8-15)7-14(13-10)12(4,5)6/h7-8H,1-6H3.
What are the key properties of 1,3-ditert-butylpyrazole-4-carbaldehyde?
1,3-ditert-butylpyrazole-4-carbaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43141241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).