2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile

C13H20N4 — CID 79583925

IUPAC2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
SMILESCc1c(C(C#N)N2CCCCCC2)cnn1C
InChIInChI=1S/C13H20N4/c1-11-12(10-15-16(11)2)13(9-14)17-7-5-3-4-6-8-17/h10,13H,3-8H2,1-2H3
InChIKeyYCIIDBHZLSNWFX-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.17
Rot. Bonds2

About 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile

2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile (PubChem CID 79583925) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
PubChem CID79583925
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
SMILESCc1c(C(C#N)N2CCCCCC2)cnn1C
InChIInChI=1S/C13H20N4/c1-11-12(10-15-16(11)2)13(9-14)17-7-5-3-4-6-8-17/h10,13H,3-8H2,1-2H3
InChIKeyYCIIDBHZLSNWFX-UHFFFAOYSA-N
XLogP2.17
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile (CID 79583925) is 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile is Cc1c(C(C#N)N2CCCCCC2)cnn1C.
What is the InChIKey of 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile?
The InChIKey is YCIIDBHZLSNWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-11-12(10-15-16(11)2)13(9-14)17-7-5-3-4-6-8-17/h10,13H,3-8H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile?
2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 79583925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).