5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile

C12H13N5 — CID 102803725

IUPAC5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile
SMILESCc1nn(C)cc1Nc1ccc(N)cc1C#N
InChIInChI=1S/C12H13N5/c1-8-12(7-17(2)16-8)15-11-4-3-10(14)5-9(11)6-13/h3-5,7,15H,14H2,1-2H3
InChIKeyIPLKTHCFUGCLJK-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.93
Rot. Bonds2

About 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile

5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile (PubChem CID 102803725) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile
PubChem CID102803725
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile
SMILESCc1nn(C)cc1Nc1ccc(N)cc1C#N
InChIInChI=1S/C12H13N5/c1-8-12(7-17(2)16-8)15-11-4-3-10(14)5-9(11)6-13/h3-5,7,15H,14H2,1-2H3
InChIKeyIPLKTHCFUGCLJK-UHFFFAOYSA-N
XLogP1.93
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]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

5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
CID 104858232
4-N-(1,3-dimethylpyrazol-4-yl)benzene-1,2,4-triamine
CID 106751256
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
5-amino-2-(2,3,4-trifluoroanilino)benzonitrile
CID 61296352
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313
3-amino-4-[(1,3-dimethylpyrazol-4-yl)amino]benzenesulfonamide
CID 102803689
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
N-(4-amino-2-cyanophenyl)-1-methylimidazole-4-sulfonamide
CID 62374272
2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine
CID 102803593
5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
CID 82815807

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile (CID 102803725) is 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile is Cc1nn(C)cc1Nc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile?
The InChIKey is IPLKTHCFUGCLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-8-12(7-17(2)16-8)15-11-4-3-10(14)5-9(11)6-13/h3-5,7,15H,14H2,1-2H3.
What are the key properties of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile?
5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 102803725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).