3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile

C9H14N4 — CID 61491798

IUPAC3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile
SMILESCN(CCC#N)CCn1cccn1
InChIInChI=1S/C9H14N4/c1-12(6-2-4-10)8-9-13-7-3-5-11-13/h3,5,7H,2,6,8-9H2,1H3
InChIKeyDKJFGNMGNQRFEB-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.73
Rot. Bonds5

About 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile

3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile (PubChem CID 61491798) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile
PubChem CID61491798
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile
SMILESCN(CCC#N)CCn1cccn1
InChIInChI=1S/C9H14N4/c1-12(6-2-4-10)8-9-13-7-3-5-11-13/h3,5,7H,2,6,8-9H2,1H3
InChIKeyDKJFGNMGNQRFEB-UHFFFAOYSA-N
XLogP0.73
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile?
The IUPAC name of 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile (CID 61491798) is 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile is CN(CCC#N)CCn1cccn1.
What is the InChIKey of 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile?
The InChIKey is DKJFGNMGNQRFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-12(6-2-4-10)8-9-13-7-3-5-11-13/h3,5,7H,2,6,8-9H2,1H3.
What are the key properties of 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile?
3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile has a molecular weight of 178.24 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-pyrazol-1-ylethyl)amino]propanenitrile is sourced from PubChem (CID 61491798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).