2-(4-bromopyrazol-1-yl)acetonitrile

C5H4BrN3 — CID 19620690

IUPAC2-(4-bromopyrazol-1-yl)acetonitrile
SMILESN#CCn1cc(Br)cn1
InChIInChI=1S/C5H4BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
InChIKeyMIKIWDXOQIASTM-UHFFFAOYSA-N
MW186.01 g/mol
LogP1.17
Rot. Bonds1

About 2-(4-bromopyrazol-1-yl)acetonitrile

2-(4-bromopyrazol-1-yl)acetonitrile (PubChem CID 19620690) has the molecular formula C5H4BrN3 and a molecular weight of 186.01 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)acetonitrile
PubChem CID19620690
Molecular FormulaC5H4BrN3
Molecular Weight186.01 g/mol
Exact Mass184.96
IUPAC Name2-(4-bromopyrazol-1-yl)acetonitrile
SMILESN#CCn1cc(Br)cn1
InChIInChI=1S/C5H4BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
InChIKeyMIKIWDXOQIASTM-UHFFFAOYSA-N
XLogP1.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-bromopyrazol-1-yl)acetonitrile (CID 19620690) is 2-(4-bromopyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)acetonitrile is N#CCn1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)acetonitrile?
The InChIKey is MIKIWDXOQIASTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2.
What are the key properties of 2-(4-bromopyrazol-1-yl)acetonitrile?
2-(4-bromopyrazol-1-yl)acetonitrile has a molecular weight of 186.01 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)acetonitrile is sourced from PubChem (CID 19620690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).