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

C13H15N5 — CID 112668289

IUPAC5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(N)cc1C#N
InChIInChI=1S/C13H15N5/c1-9-11(8-18(2)17-9)7-16-13-4-3-12(15)5-10(13)6-14/h3-5,8,16H,7,15H2,1-2H3
InChIKeyKREUWLNIPGTQCA-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.79
Rot. Bonds3

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

5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 112668289) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID112668289
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(N)cc1C#N
InChIInChI=1S/C13H15N5/c1-9-11(8-18(2)17-9)7-16-13-4-3-12(15)5-10(13)6-14/h3-5,8,16H,7,15H2,1-2H3
InChIKeyKREUWLNIPGTQCA-UHFFFAOYSA-N
XLogP1.79
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile
CID 102803725
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
3-amino-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzamide
CID 115989165
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 112668289) is 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)cc1CNc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is KREUWLNIPGTQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-9-11(8-18(2)17-9)7-16-13-4-3-12(15)5-10(13)6-14/h3-5,8,16H,7,15H2,1-2H3.
What are the key properties of 5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.79, 3 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)methylamino]benzonitrile is sourced from PubChem (CID 112668289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).