5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde

C13H13ClN2O — CID 15145035

IUPAC5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C13H13ClN2O/c1-9(2)12-11(8-17)13(14)16(15-12)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyOSPKUZNNNGNAAC-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.46
Rot. Bonds3

About 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde

5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 15145035) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID15145035
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C13H13ClN2O/c1-9(2)12-11(8-17)13(14)16(15-12)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyOSPKUZNNNGNAAC-UHFFFAOYSA-N
XLogP3.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-1-phenyl-3-propan-2-ylpyrazole-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-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde (CID 15145035) is 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(-c2ccccc2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is OSPKUZNNNGNAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9(2)12-11(8-17)13(14)16(15-12)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 248.71 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 15145035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).