3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile

C15H17ClN4 — CID 28964428

IUPAC3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile
SMILESCc1nn(-c2ccccc2)c(N(C)CCC#N)c1CCl
InChIInChI=1S/C15H17ClN4/c1-12-14(11-16)15(19(2)10-6-9-17)20(18-12)13-7-4-3-5-8-13/h3-5,7-8H,6,10-11H2,1-2H3
InChIKeyAWWRNDRBKPGVFF-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.27
Rot. Bonds5

About 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile

3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile (PubChem CID 28964428) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile
PubChem CID28964428
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile
SMILESCc1nn(-c2ccccc2)c(N(C)CCC#N)c1CCl
InChIInChI=1S/C15H17ClN4/c1-12-14(11-16)15(19(2)10-6-9-17)20(18-12)13-7-4-3-5-8-13/h3-5,7-8H,6,10-11H2,1-2H3
InChIKeyAWWRNDRBKPGVFF-UHFFFAOYSA-N
XLogP3.27
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.27
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

4-(chloromethyl)-3-methyl-1-phenyl-N-propan-2-yl-N-propylpyrazol-5-amine
CID 43269808
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
4-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methyl-1-phenylpyrazol-5-amine
CID 63954999
4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine
CID 82730439
4-(2-aminoethyl)-N-(2-methoxyethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 63785720
4-(aminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43122262
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 43281591
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
N-(2-cyanoethyl)-N-methyl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 78796847
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285169
5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 28952087

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile (CID 28964428) is 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile is Cc1nn(-c2ccccc2)c(N(C)CCC#N)c1CCl.
What is the InChIKey of 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile?
The InChIKey is AWWRNDRBKPGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-12-14(11-16)15(19(2)10-6-9-17)20(18-12)13-7-4-3-5-8-13/h3-5,7-8H,6,10-11H2,1-2H3.
What are the key properties of 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile?
3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile has a molecular weight of 288.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile is sourced from PubChem (CID 28964428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).