5-bromo-1H-pyrazole-3-carbonitrile

C4H2BrN3 — CID 91372286

IUPAC5-bromo-1H-pyrazole-3-carbonitrile
SMILESN#Cc1cc(Br)[nH]n1
InChIInChI=1S/C4H2BrN3/c5-4-1-3(2-6)7-8-4/h1H,(H,7,8)
InChIKeyWDPVYIBCSWFBQV-UHFFFAOYSA-N
MW171.99 g/mol
LogP1.04
Rot. Bonds

About 5-bromo-1H-pyrazole-3-carbonitrile

5-bromo-1H-pyrazole-3-carbonitrile (PubChem CID 91372286) has the molecular formula C4H2BrN3 and a molecular weight of 171.99 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1H-pyrazole-3-carbonitrile
PubChem CID91372286
Molecular FormulaC4H2BrN3
Molecular Weight171.99 g/mol
Exact Mass170.94
IUPAC Name5-bromo-1H-pyrazole-3-carbonitrile
SMILESN#Cc1cc(Br)[nH]n1
InChIInChI=1S/C4H2BrN3/c5-4-1-3(2-6)7-8-4/h1H,(H,7,8)
InChIKeyWDPVYIBCSWFBQV-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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Related Compounds

3-bromo-5-methyl-1H-pyrazole
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3-Bromo-5-(difluoromethyl)-1H-pyrazole
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5-fluoro-1H-pyrazole-3-carbonitrile
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1-(3-bromo-1H-pyrazol-5-yl)methanamine
CID 83851863
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CID 90030204
2-(3-bromo-1H-pyrazol-5-yl)acetonitrile
CID 135345308
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CID 150260630
5-bromo-3-ethenyl-1H-pyrazole
CID 169791201
3-bromo-5-(bromomethyl)-1H-pyrazole
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5-bromo-1H-pyrazole-3-carbothioamide
CID 175723272

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-1H-pyrazole-3-carbonitrile (CID 91372286) is 5-bromo-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-1H-pyrazole-3-carbonitrile is N#Cc1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-1H-pyrazole-3-carbonitrile?
The InChIKey is WDPVYIBCSWFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrN3/c5-4-1-3(2-6)7-8-4/h1H,(H,7,8).
What are the key properties of 5-bromo-1H-pyrazole-3-carbonitrile?
5-bromo-1H-pyrazole-3-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-3-carbonitrile is sourced from PubChem (CID 91372286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).