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

C15H17ClN4 — CID 62980819

IUPAC3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
SMILESCc1nn(C)c(N(C)Cc2cccc(C#N)c2)c1CCl
InChIInChI=1S/C15H17ClN4/c1-11-14(8-16)15(20(3)18-11)19(2)10-13-6-4-5-12(7-13)9-17/h4-7H,8,10H2,1-3H3
InChIKeyKSEUSLJIMFVRPU-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.98
Rot. Bonds4

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

3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile (PubChem CID 62980819) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
PubChem CID62980819
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
SMILESCc1nn(C)c(N(C)Cc2cccc(C#N)c2)c1CCl
InChIInChI=1S/C15H17ClN4/c1-11-14(8-16)15(20(3)18-11)19(2)10-13-6-4-5-12(7-13)9-17/h4-7H,8,10H2,1-3H3
InChIKeyKSEUSLJIMFVRPU-UHFFFAOYSA-N
XLogP2.98
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile (CID 62980819) is 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile is Cc1nn(C)c(N(C)Cc2cccc(C#N)c2)c1CCl.
What is the InChIKey of 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile?
The InChIKey is KSEUSLJIMFVRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-11-14(8-16)15(20(3)18-11)19(2)10-13-6-4-5-12(7-13)9-17/h4-7H,8,10H2,1-3H3.
What are the key properties of 3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile?
3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile has a molecular weight of 288.78 g/mol, XLogP of 2.98, 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]methyl]benzonitrile is sourced from PubChem (CID 62980819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).