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

C14H13F3N4 — CID 83090353

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4/c1-9-11(8-21(2)20-9)7-19-12-4-3-10(6-18)13(5-12)14(15,16)17/h3-5,8,19H,7H2,1-2H3
InChIKeyDUZJFWLVVXVNPW-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.23
Rot. Bonds3

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

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 83090353) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID83090353
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4/c1-9-11(8-21(2)20-9)7-19-12-4-3-10(6-18)13(5-12)14(15,16)17/h3-5,8,19H,7H2,1-2H3
InChIKeyDUZJFWLVVXVNPW-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

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Related Compounds

5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 56553972
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 83090353) is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile is Cc1nn(C)cc1CNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DUZJFWLVVXVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-9-11(8-21(2)20-9)7-19-12-4-3-10(6-18)13(5-12)14(15,16)17/h3-5,8,19H,7H2,1-2H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
4-[(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 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 83090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).