3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile

C12H12N4 — CID 107111101

IUPAC3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCc1cn[nH]c1
InChIInChI=1S/C12H12N4/c1-9-3-2-4-11(5-13)12(9)14-6-10-7-15-16-8-10/h2-4,7-8,14H,6H2,1H3,(H,15,16)
InChIKeyDEBBYJBVIFHYLM-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.20
Rot. Bonds3

About 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile

3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile (PubChem CID 107111101) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
PubChem CID107111101
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCc1cn[nH]c1
InChIInChI=1S/C12H12N4/c1-9-3-2-4-11(5-13)12(9)14-6-10-7-15-16-8-10/h2-4,7-8,14H,6H2,1H3,(H,15,16)
InChIKeyDEBBYJBVIFHYLM-UHFFFAOYSA-N
XLogP2.20
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 104717708
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107106837
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107106754
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 107106650
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile (CID 107111101) is 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile is Cc1cccc(C#N)c1NCc1cn[nH]c1.
What is the InChIKey of 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile?
The InChIKey is DEBBYJBVIFHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9-3-2-4-11(5-13)12(9)14-6-10-7-15-16-8-10/h2-4,7-8,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile?
3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile has a molecular weight of 212.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 107111101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).