2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile

C7H8BrN3 — CID 2778433

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile
SMILESCc1nn(CC#N)c(C)c1Br
InChIInChI=1S/C7H8BrN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3
InChIKeyQQTALTIGHKIMSM-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.79
Rot. Bonds1

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile

2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile (PubChem CID 2778433) has the molecular formula C7H8BrN3 and a molecular weight of 214.07 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile
PubChem CID2778433
Molecular FormulaC7H8BrN3
Molecular Weight214.07 g/mol
Exact Mass212.99
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile
SMILESCc1nn(CC#N)c(C)c1Br
InChIInChI=1S/C7H8BrN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3
InChIKeyQQTALTIGHKIMSM-UHFFFAOYSA-N
XLogP1.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile (CID 2778433) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile is Cc1nn(CC#N)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile?
The InChIKey is QQTALTIGHKIMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile has a molecular weight of 214.07 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile is sourced from PubChem (CID 2778433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).