3-pyrazol-1-ylpropanenitrile

C6H7N3 — CID 7023134

IUPAC3-pyrazol-1-ylpropanenitrile
SMILESN#CCCn1cccn1
InChIInChI=1S/C6H7N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,5H2
InChIKeySJXLTSDYZRWRQH-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.80
Rot. Bonds2

About 3-pyrazol-1-ylpropanenitrile

3-pyrazol-1-ylpropanenitrile (PubChem CID 7023134) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 3-pyrazol-1-ylpropanenitrile.

Molecular Properties

Compound Name3-pyrazol-1-ylpropanenitrile
PubChem CID7023134
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name3-pyrazol-1-ylpropanenitrile
SMILESN#CCCn1cccn1
InChIInChI=1S/C6H7N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,5H2
InChIKeySJXLTSDYZRWRQH-UHFFFAOYSA-N
XLogP0.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylpropanenitrile?
The IUPAC name of 3-pyrazol-1-ylpropanenitrile (CID 7023134) is 3-pyrazol-1-ylpropanenitrile.
What is the SMILES notation for 3-pyrazol-1-ylpropanenitrile?
The canonical SMILES for 3-pyrazol-1-ylpropanenitrile is N#CCCn1cccn1.
What is the InChIKey of 3-pyrazol-1-ylpropanenitrile?
The InChIKey is SJXLTSDYZRWRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,5H2.
What are the key properties of 3-pyrazol-1-ylpropanenitrile?
3-pyrazol-1-ylpropanenitrile has a molecular weight of 121.14 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylpropanenitrile is sourced from PubChem (CID 7023134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).