2-(1H-pyrazol-4-yloxy)acetonitrile

C5H5N3O — CID 68802181

IUPAC2-(1H-pyrazol-4-yloxy)acetonitrile
SMILESN#CCOc1cn[nH]c1
InChIInChI=1S/C5H5N3O/c6-1-2-9-5-3-7-8-4-5/h3-4H,2H2,(H,7,8)
InChIKeyBSOOEXJUWBPTKK-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.31
Rot. Bonds2

About 2-(1H-pyrazol-4-yloxy)acetonitrile

2-(1H-pyrazol-4-yloxy)acetonitrile (PubChem CID 68802181) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yloxy)acetonitrile.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yloxy)acetonitrile
PubChem CID68802181
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name2-(1H-pyrazol-4-yloxy)acetonitrile
SMILESN#CCOc1cn[nH]c1
InChIInChI=1S/C5H5N3O/c6-1-2-9-5-3-7-8-4-5/h3-4H,2H2,(H,7,8)
InChIKeyBSOOEXJUWBPTKK-UHFFFAOYSA-N
XLogP0.31
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yloxy)acetonitrile?
The IUPAC name of 2-(1H-pyrazol-4-yloxy)acetonitrile (CID 68802181) is 2-(1H-pyrazol-4-yloxy)acetonitrile.
What is the SMILES notation for 2-(1H-pyrazol-4-yloxy)acetonitrile?
The canonical SMILES for 2-(1H-pyrazol-4-yloxy)acetonitrile is N#CCOc1cn[nH]c1.
What is the InChIKey of 2-(1H-pyrazol-4-yloxy)acetonitrile?
The InChIKey is BSOOEXJUWBPTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c6-1-2-9-5-3-7-8-4-5/h3-4H,2H2,(H,7,8).
What are the key properties of 2-(1H-pyrazol-4-yloxy)acetonitrile?
2-(1H-pyrazol-4-yloxy)acetonitrile has a molecular weight of 123.11 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yloxy)acetonitrile is sourced from PubChem (CID 68802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).