2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile

C17H12BrN3 — CID 175716491

IUPAC2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(CBr)n(-c2ccccc2)n1
InChIInChI=1S/C17H12BrN3/c18-11-15-10-17(16-9-5-4-6-13(16)12-19)20-21(15)14-7-2-1-3-8-14/h1-10H,11H2
InChIKeyQMXABPOZDDIFSV-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.31
Rot. Bonds3

About 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile

2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile (PubChem CID 175716491) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
PubChem CID175716491
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(CBr)n(-c2ccccc2)n1
InChIInChI=1S/C17H12BrN3/c18-11-15-10-17(16-9-5-4-6-13(16)12-19)20-21(15)14-7-2-1-3-8-14/h1-10H,11H2
InChIKeyQMXABPOZDDIFSV-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 2-[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 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
The IUPAC name of 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile (CID 175716491) is 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile is N#Cc1ccccc1-c1cc(CBr)n(-c2ccccc2)n1.
What is the InChIKey of 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
The InChIKey is QMXABPOZDDIFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c18-11-15-10-17(16-9-5-4-6-13(16)12-19)20-21(15)14-7-2-1-3-8-14/h1-10H,11H2.
What are the key properties of 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile?
2-[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 2-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 175716491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).