2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile

C6H6BrN3 — CID 131432425

IUPAC2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile
SMILESCn1nc(Br)cc1CC#N
InChIInChI=1S/C6H6BrN3/c1-10-5(2-3-8)4-6(7)9-10/h4H,2H2,1H3
InChIKeyIPBQACSNIOUWTJ-UHFFFAOYSA-N
MW200.04 g/mol
LogP1.25
Rot. Bonds1

About 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile

2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile (PubChem CID 131432425) has the molecular formula C6H6BrN3 and a molecular weight of 200.04 g/mol. Its IUPAC name is 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile
PubChem CID131432425
Molecular FormulaC6H6BrN3
Molecular Weight200.04 g/mol
Exact Mass198.97
IUPAC Name2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile
SMILESCn1nc(Br)cc1CC#N
InChIInChI=1S/C6H6BrN3/c1-10-5(2-3-8)4-6(7)9-10/h4H,2H2,1H3
InChIKeyIPBQACSNIOUWTJ-UHFFFAOYSA-N
XLogP1.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile (CID 131432425) is 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile is Cn1nc(Br)cc1CC#N.
What is the InChIKey of 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile?
The InChIKey is IPBQACSNIOUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3/c1-10-5(2-3-8)4-6(7)9-10/h4H,2H2,1H3.
What are the key properties of 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile?
2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile has a molecular weight of 200.04 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methylpyrazol-5-yl)acetonitrile is sourced from PubChem (CID 131432425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).