2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile

C9H14N4 — CID 130666817

IUPAC2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile
SMILESCc1cnn(C)c1CN(C)CC#N
InChIInChI=1S/C9H14N4/c1-8-6-11-13(3)9(8)7-12(2)5-4-10/h6H,5,7H2,1-3H3
InChIKeyKZIBJRICJSYLQU-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.68
Rot. Bonds3

About 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile

2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile (PubChem CID 130666817) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile
PubChem CID130666817
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile
SMILESCc1cnn(C)c1CN(C)CC#N
InChIInChI=1S/C9H14N4/c1-8-6-11-13(3)9(8)7-12(2)5-4-10/h6H,5,7H2,1-3H3
InChIKeyKZIBJRICJSYLQU-UHFFFAOYSA-N
XLogP0.68
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole
CID 155594891
3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane
CID 163229598
2-(4-amino-1-methylpyrazol-5-yl)acetonitrile
CID 131501048
N-[(1,4-dimethylpyrazol-5-yl)methyl]ethanamine
CID 122165961
N-[[4-(aminomethyl)-1-methylpyrazol-5-yl]methyl]-N-methylethanamine
CID 165448322
N-[(1,4-dimethylpyrazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 77083518
5-benzyl-1,4-dimethylpyrazole
CID 126758584
1-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile
CID 115131135
2-[(4-bromo-2-methylphenyl)methyl-methylamino]acetonitrile
CID 84593114
2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile
CID 79421779
2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile
CID 131177277

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile (CID 130666817) is 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile is Cc1cnn(C)c1CN(C)CC#N.
What is the InChIKey of 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile?
The InChIKey is KZIBJRICJSYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-8-6-11-13(3)9(8)7-12(2)5-4-10/h6H,5,7H2,1-3H3.
What are the key properties of 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile?
2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile has a molecular weight of 178.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 130666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).