1-(2-chloroethyl)pyrazole-4-carbaldehyde

C6H7ClN2O — CID 4712266

IUPAC1-(2-chloroethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CCCl)c1
InChIInChI=1S/C6H7ClN2O/c7-1-2-9-4-6(5-10)3-8-9/h3-5H,1-2H2
InChIKeyKSLJPAOCJHQWEZ-UHFFFAOYSA-N
MW158.59 g/mol
LogP0.93
Rot. Bonds3

About 1-(2-chloroethyl)pyrazole-4-carbaldehyde

1-(2-chloroethyl)pyrazole-4-carbaldehyde (PubChem CID 4712266) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 1-(2-chloroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloroethyl)pyrazole-4-carbaldehyde
PubChem CID4712266
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name1-(2-chloroethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CCCl)c1
InChIInChI=1S/C6H7ClN2O/c7-1-2-9-4-6(5-10)3-8-9/h3-5H,1-2H2
InChIKeyKSLJPAOCJHQWEZ-UHFFFAOYSA-N
XLogP0.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-chloroethyl)pyrazole-4-carbaldehyde (CID 4712266) is 1-(2-chloroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-chloroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-chloroethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(CCCl)c1.
What is the InChIKey of 1-(2-chloroethyl)pyrazole-4-carbaldehyde?
The InChIKey is KSLJPAOCJHQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c7-1-2-9-4-6(5-10)3-8-9/h3-5H,1-2H2.
What are the key properties of 1-(2-chloroethyl)pyrazole-4-carbaldehyde?
1-(2-chloroethyl)pyrazole-4-carbaldehyde has a molecular weight of 158.59 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 4712266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).