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

C13H13ClN4 — CID 112669739

IUPAC5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H13ClN4/c1-9-11(8-18(2)17-9)7-16-13-4-3-12(14)5-10(13)6-15/h3-5,8,16H,7H2,1-2H3
InChIKeySTDQMHHRSXQPCC-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.87
Rot. Bonds3

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

5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 112669739) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID112669739
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H13ClN4/c1-9-11(8-18(2)17-9)7-16-13-4-3-12(14)5-10(13)6-15/h3-5,8,16H,7H2,1-2H3
InChIKeySTDQMHHRSXQPCC-UHFFFAOYSA-N
XLogP2.87
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112705196
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
CID 133411666

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 112669739) is 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)cc1CNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is STDQMHHRSXQPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9-11(8-18(2)17-9)7-16-13-4-3-12(14)5-10(13)6-15/h3-5,8,16H,7H2,1-2H3.
What are the key properties of 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 112669739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).