2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile

C13H20N4 — CID 103570244

IUPAC2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile
SMILESCCn1cc(C(C#N)N2CCCCCC2)cn1
InChIInChI=1S/C13H20N4/c1-2-17-11-12(10-15-17)13(9-14)16-7-5-3-4-6-8-16/h10-11,13H,2-8H2,1H3
InChIKeyXGROSBVPBRVDGA-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.34
Rot. Bonds3

About 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile

2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile (PubChem CID 103570244) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile
PubChem CID103570244
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile
SMILESCCn1cc(C(C#N)N2CCCCCC2)cn1
InChIInChI=1S/C13H20N4/c1-2-17-11-12(10-15-17)13(9-14)16-7-5-3-4-6-8-16/h10-11,13H,2-8H2,1H3
InChIKeyXGROSBVPBRVDGA-UHFFFAOYSA-N
XLogP2.34
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylpyrazol-4-yl)-2-piperidin-1-ylacetonitrile
CID 103570242
2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104823105
(1-ethylpyrazol-4-yl)-(1-piperidin-1-ylcyclopentyl)methanol
CID 79059497
cyclooctyl-(1-ethylpyrazol-4-yl)methanamine
CID 80603190
2-(3,3-dimethylpiperidin-1-yl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 103569630
1-(1-ethylpyrazol-4-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 79069578
1-ethyl-4-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole
CID 163865872
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
2-amino-1-(1-ethylpyrazol-4-yl)ethanol
CID 55264385
2-(1-ethylpyrazol-4-yl)oxypropanenitrile
CID 116804628

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile (CID 103570244) is 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile is CCn1cc(C(C#N)N2CCCCCC2)cn1.
What is the InChIKey of 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile?
The InChIKey is XGROSBVPBRVDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-17-11-12(10-15-17)13(9-14)16-7-5-3-4-6-8-16/h10-11,13H,2-8H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile?
2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.34, 3 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-ethylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 103570244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).