1-benzyl-3-tert-butylpyrazole-4-carbaldehyde

C15H18N2O — CID 43324295

IUPAC1-benzyl-3-tert-butylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C15H18N2O/c1-15(2,3)14-13(11-18)10-17(16-14)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyMRWUYDPRAUBXJQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.04
Rot. Bonds3

About 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde

1-benzyl-3-tert-butylpyrazole-4-carbaldehyde (PubChem CID 43324295) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-tert-butylpyrazole-4-carbaldehyde
PubChem CID43324295
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-benzyl-3-tert-butylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C15H18N2O/c1-15(2,3)14-13(11-18)10-17(16-14)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyMRWUYDPRAUBXJQ-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.04
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-benzyl-3-tert-butylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde (CID 43324295) is 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde is CC(C)(C)c1nn(Cc2ccccc2)cc1C=O.
What is the InChIKey of 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde?
The InChIKey is MRWUYDPRAUBXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-15(2,3)14-13(11-18)10-17(16-14)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde?
1-benzyl-3-tert-butylpyrazole-4-carbaldehyde has a molecular weight of 242.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43324295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).