5-bromo-1H-pyrazole-4-carbonitrile

C4H2BrN3 — CID 84654264

IUPAC5-bromo-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1Br
InChIInChI=1S/C4H2BrN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8)
InChIKeyDGIXZUREPHIFMM-UHFFFAOYSA-N
MW171.99 g/mol
LogP1.04
Rot. Bonds

About 5-bromo-1H-pyrazole-4-carbonitrile

5-bromo-1H-pyrazole-4-carbonitrile (PubChem CID 84654264) has the molecular formula C4H2BrN3 and a molecular weight of 171.99 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-1H-pyrazole-4-carbonitrile
PubChem CID84654264
Molecular FormulaC4H2BrN3
Molecular Weight171.99 g/mol
Exact Mass170.94
IUPAC Name5-bromo-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1Br
InChIInChI=1S/C4H2BrN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8)
InChIKeyDGIXZUREPHIFMM-UHFFFAOYSA-N
XLogP1.04
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-bromo-1H-pyrazole-4-carbonitrile (CID 84654264) is 5-bromo-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-bromo-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1Br.
What is the InChIKey of 5-bromo-1H-pyrazole-4-carbonitrile?
The InChIKey is DGIXZUREPHIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8).
What are the key properties of 5-bromo-1H-pyrazole-4-carbonitrile?
5-bromo-1H-pyrazole-4-carbonitrile has a molecular weight of 171.99 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 84654264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).