4-bromo-1,5-diethylpyrazole-3-carbonitrile

C8H10BrN3 — CID 66958276

IUPAC4-bromo-1,5-diethylpyrazole-3-carbonitrile
SMILESCCc1c(Br)c(C#N)nn1CC
InChIInChI=1S/C8H10BrN3/c1-3-7-8(9)6(5-10)11-12(7)4-2/h3-4H2,1-2H3
InChIKeyFVDWQGLVVDWRDW-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.10
Rot. Bonds2

About 4-bromo-1,5-diethylpyrazole-3-carbonitrile

4-bromo-1,5-diethylpyrazole-3-carbonitrile (PubChem CID 66958276) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 4-bromo-1,5-diethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1,5-diethylpyrazole-3-carbonitrile
PubChem CID66958276
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name4-bromo-1,5-diethylpyrazole-3-carbonitrile
SMILESCCc1c(Br)c(C#N)nn1CC
InChIInChI=1S/C8H10BrN3/c1-3-7-8(9)6(5-10)11-12(7)4-2/h3-4H2,1-2H3
InChIKeyFVDWQGLVVDWRDW-UHFFFAOYSA-N
XLogP2.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-diethylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1,5-diethylpyrazole-3-carbonitrile (CID 66958276) is 4-bromo-1,5-diethylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1,5-diethylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1,5-diethylpyrazole-3-carbonitrile is CCc1c(Br)c(C#N)nn1CC.
What is the InChIKey of 4-bromo-1,5-diethylpyrazole-3-carbonitrile?
The InChIKey is FVDWQGLVVDWRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c1-3-7-8(9)6(5-10)11-12(7)4-2/h3-4H2,1-2H3.
What are the key properties of 4-bromo-1,5-diethylpyrazole-3-carbonitrile?
4-bromo-1,5-diethylpyrazole-3-carbonitrile has a molecular weight of 228.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-diethylpyrazole-3-carbonitrile is sourced from PubChem (CID 66958276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).