3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile

C11H17ClN4 — CID 63223522

IUPAC3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile
SMILESCc1nn(C)c(N(C)C(C)CC#N)c1CCl
InChIInChI=1S/C11H17ClN4/c1-8(5-6-13)15(3)11-10(7-12)9(2)14-16(11)4/h8H,5,7H2,1-4H3
InChIKeyWLJAMMXXNMYJRB-UHFFFAOYSA-N
MW240.74 g/mol
LogP2.21
Rot. Bonds4

About 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile

3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile (PubChem CID 63223522) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile
PubChem CID63223522
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Name3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile
SMILESCc1nn(C)c(N(C)C(C)CC#N)c1CCl
InChIInChI=1S/C11H17ClN4/c1-8(5-6-13)15(3)11-10(7-12)9(2)14-16(11)4/h8H,5,7H2,1-4H3
InChIKeyWLJAMMXXNMYJRB-UHFFFAOYSA-N
XLogP2.21
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)-methylamino]butanenitrile
CID 66016039
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine
CID 62979740
4-(bromomethyl)-N-butan-2-yl-N,1,3-trimethylpyrazol-5-amine
CID 107080060
2-[[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]propan-1-ol
CID 104552650
4-(chloromethyl)-1,3-dimethyl-N-(2-methylpropyl)-N-pentan-3-ylpyrazol-5-amine
CID 79483802
4-(2-aminoethyl)-N,1,3-trimethyl-N-(4-methylpentan-2-yl)pyrazol-5-amine
CID 55237561
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285169
4-(bromomethyl)-N,1,3-trimethyl-N-propan-2-ylpyrazol-5-amine
CID 107079390
N-butan-2-yl-N,1,3-trimethyl-4-(propylaminomethyl)pyrazol-5-amine
CID 43281943
3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
CID 62980819
4-[(tert-butylamino)methyl]-N,1,3-trimethyl-N-pentan-2-ylpyrazol-5-amine
CID 63058622
4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine
CID 63697047

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile?
The IUPAC name of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile (CID 63223522) is 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile is Cc1nn(C)c(N(C)C(C)CC#N)c1CCl.
What is the InChIKey of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile?
The InChIKey is WLJAMMXXNMYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-8(5-6-13)15(3)11-10(7-12)9(2)14-16(11)4/h8H,5,7H2,1-4H3.
What are the key properties of 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile?
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile has a molecular weight of 240.74 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile is sourced from PubChem (CID 63223522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).