4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile

C13H14BrN5 — CID 107787194

IUPAC4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile
SMILESCCc1nn(C)c(Nc2ccc(C#N)cc2Br)c1N
InChIInChI=1S/C13H14BrN5/c1-3-10-12(16)13(19(2)18-10)17-11-5-4-8(7-15)6-9(11)14/h4-6,17H,3,16H2,1-2H3
InChIKeyNDIAOLFBQAMSGC-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.94
Rot. Bonds3

About 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile

4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile (PubChem CID 107787194) has the molecular formula C13H14BrN5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile
PubChem CID107787194
Molecular FormulaC13H14BrN5
Molecular Weight320.19 g/mol
Exact Mass319.04
IUPAC Name4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile
SMILESCCc1nn(C)c(Nc2ccc(C#N)cc2Br)c1N
InChIInChI=1S/C13H14BrN5/c1-3-10-12(16)13(19(2)18-10)17-11-5-4-8(7-15)6-9(11)14/h4-6,17H,3,16H2,1-2H3
InChIKeyNDIAOLFBQAMSGC-UHFFFAOYSA-N
XLogP2.94
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile 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

4-amino-N-(2-bromo-4-cyanophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 107796820
4-[[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]methyl]benzonitrile
CID 66014425
4-(5-amino-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl)-3-bromobenzonitrile
CID 107791678
3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 107789985
3-bromo-4-[4-(diethylamino)anilino]benzonitrile
CID 82785653
3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787248
5-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-ethyl-1-methylpyrazole-4,5-diamine
CID 66016365
4-(4-amino-3-ethyl-1-methylpyrazol-5-yl)oxy-3-fluorobenzonitrile
CID 107670120
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
CID 107787305

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile (CID 107787194) is 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile is CCc1nn(C)c(Nc2ccc(C#N)cc2Br)c1N.
What is the InChIKey of 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile?
The InChIKey is NDIAOLFBQAMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5/c1-3-10-12(16)13(19(2)18-10)17-11-5-4-8(7-15)6-9(11)14/h4-6,17H,3,16H2,1-2H3.
What are the key properties of 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile?
4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 107787194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).