5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde

C7H9ClN2O — CID 2757508

IUPAC5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde
SMILESCCc1nn(C)c(Cl)c1C=O
InChIInChI=1S/C7H9ClN2O/c1-3-6-5(4-11)7(8)10(2)9-6/h4H,3H2,1-2H3
InChIKeyLUCGECGIPOLQDJ-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.45
Rot. Bonds2

About 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde

5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde (PubChem CID 2757508) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde
PubChem CID2757508
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde
SMILESCCc1nn(C)c(Cl)c1C=O
InChIInChI=1S/C7H9ClN2O/c1-3-6-5(4-11)7(8)10(2)9-6/h4H,3H2,1-2H3
InChIKeyLUCGECGIPOLQDJ-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde (CID 2757508) is 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde is CCc1nn(C)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde?
The InChIKey is LUCGECGIPOLQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-3-6-5(4-11)7(8)10(2)9-6/h4H,3H2,1-2H3.
What are the key properties of 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde?
5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde has a molecular weight of 172.62 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2757508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).