3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile

C14H16N4 — CID 103002508

IUPAC3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
SMILESCN(CCc1ccnn1C)c1cccc(C#N)c1
InChIInChI=1S/C14H16N4/c1-17(9-7-13-6-8-16-18(13)2)14-5-3-4-12(10-14)11-15/h3-6,8,10H,7,9H2,1-2H3
InChIKeyXJMNSPOTBVXDJO-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.97
Rot. Bonds4

About 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile

3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile (PubChem CID 103002508) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
PubChem CID103002508
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
SMILESCN(CCc1ccnn1C)c1cccc(C#N)c1
InChIInChI=1S/C14H16N4/c1-17(9-7-13-6-8-16-18(13)2)14-5-3-4-12(10-14)11-15/h3-6,8,10H,7,9H2,1-2H3
InChIKeyXJMNSPOTBVXDJO-UHFFFAOYSA-N
XLogP1.97
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile (CID 103002508) is 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile is CN(CCc1ccnn1C)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
The InChIKey is XJMNSPOTBVXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-17(9-7-13-6-8-16-18(13)2)14-5-3-4-12(10-14)11-15/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 103002508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).