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

C13H15N5 — CID 112668286

IUPAC2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H15N5/c1-9-11(8-18(2)17-9)7-16-12-3-4-13(15)10(5-12)6-14/h3-5,8,16H,7,15H2,1-2H3
InChIKeyFRJHBYFMOLAETG-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.79
Rot. Bonds3

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

2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 112668286) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID112668286
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H15N5/c1-9-11(8-18(2)17-9)7-16-12-3-4-13(15)10(5-12)6-14/h3-5,8,16H,7,15H2,1-2H3
InChIKeyFRJHBYFMOLAETG-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-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113323976
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzamide
CID 83086550
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
2-amino-5-(pyridin-4-ylmethylamino)benzonitrile
CID 113323799

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 112668286) is 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)cc1CNc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is FRJHBYFMOLAETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-9-11(8-18(2)17-9)7-16-12-3-4-13(15)10(5-12)6-14/h3-5,8,16H,7,15H2,1-2H3.
What are the key properties of 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
2-amino-5-[(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 2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 112668286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).