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

C14H13F3N4 — CID 115990125

IUPAC5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H13F3N4/c1-9-11(8-21(2)20-9)7-19-12-3-4-13(14(15,16)17)10(5-12)6-18/h3-5,8,19H,7H2,1-2H3
InChIKeyXNYNHRUXTHHLDD-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.23
Rot. Bonds3

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

5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 115990125) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID115990125
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H13F3N4/c1-9-11(8-21(2)20-9)7-19-12-3-4-13(14(15,16)17)10(5-12)6-18/h3-5,8,19H,7H2,1-2H3
InChIKeyXNYNHRUXTHHLDD-UHFFFAOYSA-N
XLogP3.23
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
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
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 115990125) is 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile is Cc1nn(C)cc1CNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XNYNHRUXTHHLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-9-11(8-21(2)20-9)7-19-12-3-4-13(14(15,16)17)10(5-12)6-18/h3-5,8,19H,7H2,1-2H3.
What are the key properties of 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115990125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).