3,5-dimethyl-1-propylpyrazole-4-carbaldehyde

C9H14N2O — CID 6486756

IUPAC3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(C)c(C=O)c1C
InChIInChI=1S/C9H14N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h6H,4-5H2,1-3H3
InChIKeyYPNOCSHNEXPNTH-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.72
Rot. Bonds3

About 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde

3,5-dimethyl-1-propylpyrazole-4-carbaldehyde (PubChem CID 6486756) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
PubChem CID6486756
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(C)c(C=O)c1C
InChIInChI=1S/C9H14N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h6H,4-5H2,1-3H3
InChIKeyYPNOCSHNEXPNTH-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-propylpyrazole-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 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde (CID 6486756) is 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde is CCCn1nc(C)c(C=O)c1C.
What is the InChIKey of 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde?
The InChIKey is YPNOCSHNEXPNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h6H,4-5H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde?
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 6486756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).