3-but-3-en-2-yl-1-methylpyrazole

C8H12N2 — CID 138553537

IUPAC3-but-3-en-2-yl-1-methylpyrazole
SMILESC=CC(C)c1ccn(C)n1
InChIInChI=1S/C8H12N2/c1-4-7(2)8-5-6-10(3)9-8/h4-7H,1H2,2-3H3
InChIKeyWFLDQFQJSRBXDZ-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.71
Rot. Bonds2

About 3-but-3-en-2-yl-1-methylpyrazole

3-but-3-en-2-yl-1-methylpyrazole (PubChem CID 138553537) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3-but-3-en-2-yl-1-methylpyrazole.

Molecular Properties

Compound Name3-but-3-en-2-yl-1-methylpyrazole
PubChem CID138553537
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3-but-3-en-2-yl-1-methylpyrazole
SMILESC=CC(C)c1ccn(C)n1
InChIInChI=1S/C8H12N2/c1-4-7(2)8-5-6-10(3)9-8/h4-7H,1H2,2-3H3
InChIKeyWFLDQFQJSRBXDZ-UHFFFAOYSA-N
XLogP1.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-3-en-2-yl-1-methylpyrazole 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-but-3-en-2-yl-1-methylpyrazole?
The IUPAC name of 3-but-3-en-2-yl-1-methylpyrazole (CID 138553537) is 3-but-3-en-2-yl-1-methylpyrazole.
What is the SMILES notation for 3-but-3-en-2-yl-1-methylpyrazole?
The canonical SMILES for 3-but-3-en-2-yl-1-methylpyrazole is C=CC(C)c1ccn(C)n1.
What is the InChIKey of 3-but-3-en-2-yl-1-methylpyrazole?
The InChIKey is WFLDQFQJSRBXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-7(2)8-5-6-10(3)9-8/h4-7H,1H2,2-3H3.
What are the key properties of 3-but-3-en-2-yl-1-methylpyrazole?
3-but-3-en-2-yl-1-methylpyrazole has a molecular weight of 136.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-1-methylpyrazole is sourced from PubChem (CID 138553537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).