2-(3-bromo-1H-pyrazol-5-yl)acetonitrile

C5H4BrN3 — CID 135345308

IUPAC2-(3-bromo-1H-pyrazol-5-yl)acetonitrile
SMILESN#CCc1cc(Br)n[nH]1
InChIInChI=1S/C5H4BrN3/c6-5-3-4(1-2-7)8-9-5/h3H,1H2,(H,8,9)
InChIKeyHZMRTHKVLSLGOW-UHFFFAOYSA-N
MW186.01 g/mol
LogP1.24
Rot. Bonds1

About 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile

2-(3-bromo-1H-pyrazol-5-yl)acetonitrile (PubChem CID 135345308) has the molecular formula C5H4BrN3 and a molecular weight of 186.01 g/mol. Its IUPAC name is 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-1H-pyrazol-5-yl)acetonitrile
PubChem CID135345308
Molecular FormulaC5H4BrN3
Molecular Weight186.01 g/mol
Exact Mass184.96
IUPAC Name2-(3-bromo-1H-pyrazol-5-yl)acetonitrile
SMILESN#CCc1cc(Br)n[nH]1
InChIInChI=1S/C5H4BrN3/c6-5-3-4(1-2-7)8-9-5/h3H,1H2,(H,8,9)
InChIKeyHZMRTHKVLSLGOW-UHFFFAOYSA-N
XLogP1.24
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile (CID 135345308) is 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile is N#CCc1cc(Br)n[nH]1.
What is the InChIKey of 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile?
The InChIKey is HZMRTHKVLSLGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3/c6-5-3-4(1-2-7)8-9-5/h3H,1H2,(H,8,9).
What are the key properties of 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile?
2-(3-bromo-1H-pyrazol-5-yl)acetonitrile has a molecular weight of 186.01 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1H-pyrazol-5-yl)acetonitrile is sourced from PubChem (CID 135345308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).