1-hex-5-yn-3-ylpyrazole

C9H12N2 — CID 141189271

IUPAC1-hex-5-yn-3-ylpyrazole
SMILESC#CCC(CC)n1cccn1
InChIInChI=1S/C9H12N2/c1-3-6-9(4-2)11-8-5-7-10-11/h1,5,7-9H,4,6H2,2H3
InChIKeyKJIZYWYBIRFPIF-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.86
Rot. Bonds3

About 1-hex-5-yn-3-ylpyrazole

1-hex-5-yn-3-ylpyrazole (PubChem CID 141189271) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-hex-5-yn-3-ylpyrazole.

Molecular Properties

Compound Name1-hex-5-yn-3-ylpyrazole
PubChem CID141189271
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-hex-5-yn-3-ylpyrazole
SMILESC#CCC(CC)n1cccn1
InChIInChI=1S/C9H12N2/c1-3-6-9(4-2)11-8-5-7-10-11/h1,5,7-9H,4,6H2,2H3
InChIKeyKJIZYWYBIRFPIF-UHFFFAOYSA-N
XLogP1.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hex-5-yn-3-ylpyrazole 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 1-hex-5-yn-3-ylpyrazole?
The IUPAC name of 1-hex-5-yn-3-ylpyrazole (CID 141189271) is 1-hex-5-yn-3-ylpyrazole.
What is the SMILES notation for 1-hex-5-yn-3-ylpyrazole?
The canonical SMILES for 1-hex-5-yn-3-ylpyrazole is C#CCC(CC)n1cccn1.
What is the InChIKey of 1-hex-5-yn-3-ylpyrazole?
The InChIKey is KJIZYWYBIRFPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-3-6-9(4-2)11-8-5-7-10-11/h1,5,7-9H,4,6H2,2H3.
What are the key properties of 1-hex-5-yn-3-ylpyrazole?
1-hex-5-yn-3-ylpyrazole has a molecular weight of 148.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-yn-3-ylpyrazole is sourced from PubChem (CID 141189271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).