1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole

C13H13ClN2 — CID 170499856

IUPAC1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole
SMILESClCCC=Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H13ClN2/c14-9-2-1-4-12-5-7-13(8-6-12)16-11-3-10-15-16/h1,3-8,10-11H,2,9H2
InChIKeyFEPQPPLQLJUZPP-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole

1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole (PubChem CID 170499856) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole
PubChem CID170499856
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole
SMILESClCCC=Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H13ClN2/c14-9-2-1-4-12-5-7-13(8-6-12)16-11-3-10-15-16/h1,3-8,10-11H,2,9H2
InChIKeyFEPQPPLQLJUZPP-UHFFFAOYSA-N
XLogP3.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole 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-[4-(4-chlorobut-1-enyl)phenyl]pyrazole?
The IUPAC name of 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole (CID 170499856) is 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole.
What is the SMILES notation for 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole?
The canonical SMILES for 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole is ClCCC=Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole?
The InChIKey is FEPQPPLQLJUZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-9-2-1-4-12-5-7-13(8-6-12)16-11-3-10-15-16/h1,3-8,10-11H,2,9H2.
What are the key properties of 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole?
1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole has a molecular weight of 232.71 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole is sourced from PubChem (CID 170499856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).