3-(1,3,5-trimethylpyrazol-4-yl)propanal

C9H14N2O — CID 86641650

IUPAC3-(1,3,5-trimethylpyrazol-4-yl)propanal
SMILESCc1nn(C)c(C)c1CCC=O
InChIInChI=1S/C9H14N2O/c1-7-9(5-4-6-12)8(2)11(3)10-7/h6H,4-5H2,1-3H3
InChIKeyOEOMONUIKLWGSJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.17
Rot. Bonds3

About 3-(1,3,5-trimethylpyrazol-4-yl)propanal

3-(1,3,5-trimethylpyrazol-4-yl)propanal (PubChem CID 86641650) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(1,3,5-trimethylpyrazol-4-yl)propanal.

Molecular Properties

Compound Name3-(1,3,5-trimethylpyrazol-4-yl)propanal
PubChem CID86641650
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-(1,3,5-trimethylpyrazol-4-yl)propanal
SMILESCc1nn(C)c(C)c1CCC=O
InChIInChI=1S/C9H14N2O/c1-7-9(5-4-6-12)8(2)11(3)10-7/h6H,4-5H2,1-3H3
InChIKeyOEOMONUIKLWGSJ-UHFFFAOYSA-N
XLogP1.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,3,5-trimethylpyrazol-4-yl)propanal 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 3-(1,3,5-trimethylpyrazol-4-yl)propanal?
The IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)propanal (CID 86641650) is 3-(1,3,5-trimethylpyrazol-4-yl)propanal.
What is the SMILES notation for 3-(1,3,5-trimethylpyrazol-4-yl)propanal?
The canonical SMILES for 3-(1,3,5-trimethylpyrazol-4-yl)propanal is Cc1nn(C)c(C)c1CCC=O.
What is the InChIKey of 3-(1,3,5-trimethylpyrazol-4-yl)propanal?
The InChIKey is OEOMONUIKLWGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-9(5-4-6-12)8(2)11(3)10-7/h6H,4-5H2,1-3H3.
What are the key properties of 3-(1,3,5-trimethylpyrazol-4-yl)propanal?
3-(1,3,5-trimethylpyrazol-4-yl)propanal has a molecular weight of 166.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethylpyrazol-4-yl)propanal is sourced from PubChem (CID 86641650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).