1-benzyl-5-chloropyrazole-4-carbaldehyde

C11H9ClN2O — CID 112756362

IUPAC1-benzyl-5-chloropyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2ccccc2)c1Cl
InChIInChI=1S/C11H9ClN2O/c12-11-10(8-15)6-13-14(11)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeySGCPJSCIOHPRCA-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.40
Rot. Bonds3

About 1-benzyl-5-chloropyrazole-4-carbaldehyde

1-benzyl-5-chloropyrazole-4-carbaldehyde (PubChem CID 112756362) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 1-benzyl-5-chloropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chloropyrazole-4-carbaldehyde
PubChem CID112756362
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name1-benzyl-5-chloropyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2ccccc2)c1Cl
InChIInChI=1S/C11H9ClN2O/c12-11-10(8-15)6-13-14(11)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeySGCPJSCIOHPRCA-UHFFFAOYSA-N
XLogP2.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.40
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-5-chloropyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-chloropyrazole-4-carbaldehyde (CID 112756362) is 1-benzyl-5-chloropyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chloropyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chloropyrazole-4-carbaldehyde is O=Cc1cnn(Cc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-5-chloropyrazole-4-carbaldehyde?
The InChIKey is SGCPJSCIOHPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-11-10(8-15)6-13-14(11)7-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 1-benzyl-5-chloropyrazole-4-carbaldehyde?
1-benzyl-5-chloropyrazole-4-carbaldehyde has a molecular weight of 220.66 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloropyrazole-4-carbaldehyde is sourced from PubChem (CID 112756362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).