2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile

C17H22N4 — CID 50957027

IUPAC2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile
SMILESCc1cc(C)n(CCCN(C)Cc2ccccc2C#N)n1
InChIInChI=1S/C17H22N4/c1-14-11-15(2)21(19-14)10-6-9-20(3)13-17-8-5-4-7-16(17)12-18/h4-5,7-8,11H,6,9-10,13H2,1-3H3
InChIKeyYKYBUYPNIHUUML-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.89
Rot. Bonds6

About 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile

2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile (PubChem CID 50957027) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile
PubChem CID50957027
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile
SMILESCc1cc(C)n(CCCN(C)Cc2ccccc2C#N)n1
InChIInChI=1S/C17H22N4/c1-14-11-15(2)21(19-14)10-6-9-20(3)13-17-8-5-4-7-16(17)12-18/h4-5,7-8,11H,6,9-10,13H2,1-3H3
InChIKeyYKYBUYPNIHUUML-UHFFFAOYSA-N
XLogP2.89
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile (CID 50957027) is 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile is Cc1cc(C)n(CCCN(C)Cc2ccccc2C#N)n1.
What is the InChIKey of 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile?
The InChIKey is YKYBUYPNIHUUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-14-11-15(2)21(19-14)10-6-9-20(3)13-17-8-5-4-7-16(17)12-18/h4-5,7-8,11H,6,9-10,13H2,1-3H3.
What are the key properties of 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile?
2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 50957027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).