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

C7H8BrN3 — CID 154776027

IUPAC2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile
SMILESCc1c(Br)c(CC#N)nn1C
InChIInChI=1S/C7H8BrN3/c1-5-7(8)6(3-4-9)10-11(5)2/h3H2,1-2H3
InChIKeyXNBPPBNACMGAPD-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.56
Rot. Bonds1

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

2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile (PubChem CID 154776027) has the molecular formula C7H8BrN3 and a molecular weight of 214.07 g/mol. Its IUPAC name is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile
PubChem CID154776027
Molecular FormulaC7H8BrN3
Molecular Weight214.07 g/mol
Exact Mass212.99
IUPAC Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile
SMILESCc1c(Br)c(CC#N)nn1C
InChIInChI=1S/C7H8BrN3/c1-5-7(8)6(3-4-9)10-11(5)2/h3H2,1-2H3
InChIKeyXNBPPBNACMGAPD-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile (CID 154776027) is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile is Cc1c(Br)c(CC#N)nn1C.
What is the InChIKey of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile?
The InChIKey is XNBPPBNACMGAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3/c1-5-7(8)6(3-4-9)10-11(5)2/h3H2,1-2H3.
What are the key properties of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile?
2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile has a molecular weight of 214.07 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)acetonitrile is sourced from PubChem (CID 154776027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).