4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile

C17H12BrN3 — CID 156784166

IUPAC4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(CBr)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H12BrN3/c18-11-16-10-17(14-8-6-13(12-19)7-9-14)20-21(16)15-4-2-1-3-5-15/h1-10H,11H2
InChIKeyTUMORAVXWOSCDC-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.31
Rot. Bonds3

About 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile

4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile (PubChem CID 156784166) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
PubChem CID156784166
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(CBr)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H12BrN3/c18-11-16-10-17(14-8-6-13(12-19)7-9-14)20-21(16)15-4-2-1-3-5-15/h1-10H,11H2
InChIKeyTUMORAVXWOSCDC-UHFFFAOYSA-N
XLogP4.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile 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 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile (CID 156784166) is 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(CBr)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
The InChIKey is TUMORAVXWOSCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c18-11-16-10-17(14-8-6-13(12-19)7-9-14)20-21(16)15-4-2-1-3-5-15/h1-10H,11H2.
What are the key properties of 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 156784166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).