2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile

C13H21N5 — CID 63339572

IUPAC2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C13H21N5/c1-2-13(12-14)17-9-6-16(7-10-17)8-11-18-5-3-4-15-18/h3-5,13H,2,6-11H2,1H3
InChIKeyJTENQJGDFPYQGC-UHFFFAOYSA-N
MW247.35 g/mol
LogP0.80
Rot. Bonds5

About 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile

2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile (PubChem CID 63339572) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile
PubChem CID63339572
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C13H21N5/c1-2-13(12-14)17-9-6-16(7-10-17)8-11-18-5-3-4-15-18/h3-5,13H,2,6-11H2,1H3
InChIKeyJTENQJGDFPYQGC-UHFFFAOYSA-N
XLogP0.80
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile (CID 63339572) is 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CCn2cccn2)CC1.
What is the InChIKey of 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile?
The InChIKey is JTENQJGDFPYQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-13(12-14)17-9-6-16(7-10-17)8-11-18-5-3-4-15-18/h3-5,13H,2,6-11H2,1H3.
What are the key properties of 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile?
2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile has a molecular weight of 247.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63339572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).