2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile

C16H11BrN4 — CID 114895168

IUPAC2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1-n1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C16H11BrN4/c17-14-3-6-16(12(7-14)8-18)21-10-13(9-20-21)11-1-4-15(19)5-2-11/h1-7,9-10H,19H2
InChIKeyIXGLRIJZWKXWBU-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.76
Rot. Bonds2

About 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile

2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile (PubChem CID 114895168) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile
PubChem CID114895168
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC Name2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1-n1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C16H11BrN4/c17-14-3-6-16(12(7-14)8-18)21-10-13(9-20-21)11-1-4-15(19)5-2-11/h1-7,9-10H,19H2
InChIKeyIXGLRIJZWKXWBU-UHFFFAOYSA-N
XLogP3.76
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile 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-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile?
The IUPAC name of 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile (CID 114895168) is 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile.
What is the SMILES notation for 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile?
The canonical SMILES for 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile is N#Cc1cc(Br)ccc1-n1cc(-c2ccc(N)cc2)cn1.
What is the InChIKey of 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile?
The InChIKey is IXGLRIJZWKXWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-14-3-6-16(12(7-14)8-18)21-10-13(9-20-21)11-1-4-15(19)5-2-11/h1-7,9-10H,19H2.
What are the key properties of 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile?
2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile has a molecular weight of 339.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile is sourced from PubChem (CID 114895168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).