3-(4-bromopyrazol-1-yl)propanenitrile

C6H6BrN3 — CID 23006136

IUPAC3-(4-bromopyrazol-1-yl)propanenitrile
SMILESN#CCCn1cc(Br)cn1
InChIInChI=1S/C6H6BrN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
InChIKeyHXHGHKZQUZNBOG-UHFFFAOYSA-N
MW200.04 g/mol
LogP1.56
Rot. Bonds2

About 3-(4-bromopyrazol-1-yl)propanenitrile

3-(4-bromopyrazol-1-yl)propanenitrile (PubChem CID 23006136) has the molecular formula C6H6BrN3 and a molecular weight of 200.04 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)propanenitrile
PubChem CID23006136
Molecular FormulaC6H6BrN3
Molecular Weight200.04 g/mol
Exact Mass198.97
IUPAC Name3-(4-bromopyrazol-1-yl)propanenitrile
SMILESN#CCCn1cc(Br)cn1
InChIInChI=1S/C6H6BrN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
InChIKeyHXHGHKZQUZNBOG-UHFFFAOYSA-N
XLogP1.56
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromopyrazol-1-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-bromopyrazol-1-yl)propanenitrile (CID 23006136) is 3-(4-bromopyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)propanenitrile is N#CCCn1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)propanenitrile?
The InChIKey is HXHGHKZQUZNBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2.
What are the key properties of 3-(4-bromopyrazol-1-yl)propanenitrile?
3-(4-bromopyrazol-1-yl)propanenitrile has a molecular weight of 200.04 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)propanenitrile is sourced from PubChem (CID 23006136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).