2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile

C13H14N4O — CID 114255950

IUPAC2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCOc1cc(CNc2ccccc2C#N)nn1C
InChIInChI=1S/C13H14N4O/c1-17-13(18-2)7-11(16-17)9-15-12-6-4-3-5-10(12)8-14/h3-7,15H,9H2,1-2H3
InChIKeyGDOZJQUICBJGCG-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.91
Rot. Bonds4

About 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile

2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 114255950) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID114255950
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCOc1cc(CNc2ccccc2C#N)nn1C
InChIInChI=1S/C13H14N4O/c1-17-13(18-2)7-11(16-17)9-15-12-6-4-3-5-10(12)8-14/h3-7,15H,9H2,1-2H3
InChIKeyGDOZJQUICBJGCG-UHFFFAOYSA-N
XLogP1.91
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43433440
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-6-methylpyridin-2-amine
CID 114256789
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]benzonitrile
CID 103172165
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
2-[(2-hydroxy-5-methoxyphenyl)methylamino]benzonitrile
CID 28615921
2-[(3,5-dimethylphenyl)methylamino]benzonitrile
CID 54980162
2-(thiadiazol-4-ylmethylamino)benzonitrile
CID 43663908
2-(pyrimidin-4-ylmethylamino)benzonitrile
CID 62759502
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
2-(2-imidazol-1-ylethylamino)benzonitrile
CID 60677676
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile (CID 114255950) is 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile is COc1cc(CNc2ccccc2C#N)nn1C.
What is the InChIKey of 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is GDOZJQUICBJGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-13(18-2)7-11(16-17)9-15-12-6-4-3-5-10(12)8-14/h3-7,15H,9H2,1-2H3.
What are the key properties of 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile?
2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114255950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).