4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

C13H13BrN4 — CID 106105146

IUPAC4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C13H13BrN4/c1-18-7-5-12(17-18)4-6-16-13-8-11(14)3-2-10(13)9-15/h2-3,5,7-8,16H,4,6H2,1H3
InChIKeyYIHVUTFRVSSILB-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.71
Rot. Bonds4

About 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (PubChem CID 106105146) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
PubChem CID106105146
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C13H13BrN4/c1-18-7-5-12(17-18)4-6-16-13-8-11(14)3-2-10(13)9-15/h2-3,5,7-8,16H,4,6H2,1H3
InChIKeyYIHVUTFRVSSILB-UHFFFAOYSA-N
XLogP2.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106103978
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 106105147
4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile
CID 114901513
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 104626482
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
CID 107797406
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile
CID 114902035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (CID 106105146) is 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is Cn1ccc(CCNc2cc(Br)ccc2C#N)n1.
What is the InChIKey of 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The InChIKey is YIHVUTFRVSSILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-18-7-5-12(17-18)4-6-16-13-8-11(14)3-2-10(13)9-15/h2-3,5,7-8,16H,4,6H2,1H3.
What are the key properties of 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106105146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).