1-benzylpyrazole-4-carbaldehyde

C11H10N2O — CID 6484676

IUPAC1-benzylpyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKeyWOXHPHOZJMLUFE-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.74
Rot. Bonds3

About 1-benzylpyrazole-4-carbaldehyde

1-benzylpyrazole-4-carbaldehyde (PubChem CID 6484676) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-benzylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzylpyrazole-4-carbaldehyde
PubChem CID6484676
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-benzylpyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKeyWOXHPHOZJMLUFE-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.74
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-benzylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzylpyrazole-4-carbaldehyde (CID 6484676) is 1-benzylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzylpyrazole-4-carbaldehyde is O=Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzylpyrazole-4-carbaldehyde?
The InChIKey is WOXHPHOZJMLUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2.
What are the key properties of 1-benzylpyrazole-4-carbaldehyde?
1-benzylpyrazole-4-carbaldehyde has a molecular weight of 186.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrazole-4-carbaldehyde is sourced from PubChem (CID 6484676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).