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

C8H12N4 — CID 112669035

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
SMILESCc1nn(C)cc1CNCC#N
InChIInChI=1S/C8H12N4/c1-7-8(5-10-4-3-9)6-12(2)11-7/h6,10H,4-5H2,1-2H3
InChIKeyVEZIBGSOMYGSHR-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.34
Rot. Bonds3

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

2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile (PubChem CID 112669035) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
PubChem CID112669035
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
SMILESCc1nn(C)cc1CNCC#N
InChIInChI=1S/C8H12N4/c1-7-8(5-10-4-3-9)6-12(2)11-7/h6,10H,4-5H2,1-2H3
InChIKeyVEZIBGSOMYGSHR-UHFFFAOYSA-N
XLogP0.34
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
N-(cyanomethyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetamide
CID 112669044
(1,3-dimethylpyrazol-4-yl)methylcyanamide
CID 112669054
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(1-propan-2-ylpyrazol-4-yl)methanamine
CID 114075506
1-[2-[(1,3-dimethylpyrazol-4-yl)methylamino]ethyl]imidazolidin-2-one
CID 112669012
1-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 109481950
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 112668570

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile (CID 112669035) is 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile is Cc1nn(C)cc1CNCC#N.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile?
The InChIKey is VEZIBGSOMYGSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-7-8(5-10-4-3-9)6-12(2)11-7/h6,10H,4-5H2,1-2H3.
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile?
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile is sourced from PubChem (CID 112669035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).