3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile

C12H19ClN4O — CID 63285169

IUPAC3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1c(CCl)c(C)nn1C
InChIInChI=1S/C12H19ClN4O/c1-10-11(9-13)12(16(2)15-10)17(6-4-5-14)7-8-18-3/h4,6-9H2,1-3H3
InChIKeyCAFMQOOQYXHSRX-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.83
Rot. Bonds7

About 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile

3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285169) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285169
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1c(CCl)c(C)nn1C
InChIInChI=1S/C12H19ClN4O/c1-10-11(9-13)12(16(2)15-10)17(6-4-5-14)7-8-18-3/h4,6-9H2,1-3H3
InChIKeyCAFMQOOQYXHSRX-UHFFFAOYSA-N
XLogP1.83
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 55242099
4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine
CID 63697047
2-[[1,3-dimethyl-4-(methylaminomethyl)pyrazol-5-yl]-(2-methoxyethyl)amino]ethanol
CID 113467892
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile
CID 63223522
4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N,N-dipropylpyrazol-5-amine
CID 63058730
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124
3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286901
3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile
CID 28964428
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453
5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carboximidamide
CID 113467795
3-[2-methoxyethyl-(1-methylimidazo[4,5-c]pyridin-4-yl)amino]propanenitrile
CID 103385221

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile (CID 63285169) is 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1c(CCl)c(C)nn1C.
What is the InChIKey of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is CAFMQOOQYXHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-10-11(9-13)12(16(2)15-10)17(6-4-5-14)7-8-18-3/h4,6-9H2,1-3H3.
What are the key properties of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile?
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 270.76 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).