3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile

C7H8BrN3 — CID 4773286

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)cc1Br
InChIInChI=1S/C7H8BrN3/c1-6-7(8)5-11(10-6)4-2-3-9/h5H,2,4H2,1H3
InChIKeyNNPOKUNWJFJHBG-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.87
Rot. Bonds2

About 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile

3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile (PubChem CID 4773286) has the molecular formula C7H8BrN3 and a molecular weight of 214.07 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile
PubChem CID4773286
Molecular FormulaC7H8BrN3
Molecular Weight214.07 g/mol
Exact Mass212.99
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)cc1Br
InChIInChI=1S/C7H8BrN3/c1-6-7(8)5-11(10-6)4-2-3-9/h5H,2,4H2,1H3
InChIKeyNNPOKUNWJFJHBG-UHFFFAOYSA-N
XLogP1.87
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile (CID 4773286) is 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile is Cc1nn(CCC#N)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile?
The InChIKey is NNPOKUNWJFJHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3/c1-6-7(8)5-11(10-6)4-2-3-9/h5H,2,4H2,1H3.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile?
3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile has a molecular weight of 214.07 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 4773286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).