1-buta-1,3-dien-2-ylpyrazole

C7H8N2 — CID 87131887

IUPAC1-buta-1,3-dien-2-ylpyrazole
SMILESC=CC(=C)n1cccn1
InChIInChI=1S/C7H8N2/c1-3-7(2)9-6-4-5-8-9/h3-6H,1-2H2
InChIKeySEFQAPLGDKKZMI-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.54
Rot. Bonds2

About 1-buta-1,3-dien-2-ylpyrazole

1-buta-1,3-dien-2-ylpyrazole (PubChem CID 87131887) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-ylpyrazole.

Molecular Properties

Compound Name1-buta-1,3-dien-2-ylpyrazole
PubChem CID87131887
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name1-buta-1,3-dien-2-ylpyrazole
SMILESC=CC(=C)n1cccn1
InChIInChI=1S/C7H8N2/c1-3-7(2)9-6-4-5-8-9/h3-6H,1-2H2
InChIKeySEFQAPLGDKKZMI-UHFFFAOYSA-N
XLogP1.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-buta-1,3-dien-2-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-buta-1,3-dien-2-ylpyrazole?
The IUPAC name of 1-buta-1,3-dien-2-ylpyrazole (CID 87131887) is 1-buta-1,3-dien-2-ylpyrazole.
What is the SMILES notation for 1-buta-1,3-dien-2-ylpyrazole?
The canonical SMILES for 1-buta-1,3-dien-2-ylpyrazole is C=CC(=C)n1cccn1.
What is the InChIKey of 1-buta-1,3-dien-2-ylpyrazole?
The InChIKey is SEFQAPLGDKKZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-3-7(2)9-6-4-5-8-9/h3-6H,1-2H2.
What are the key properties of 1-buta-1,3-dien-2-ylpyrazole?
1-buta-1,3-dien-2-ylpyrazole has a molecular weight of 120.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-ylpyrazole is sourced from PubChem (CID 87131887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).