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

C6H6BrN3 — CID 63756823

IUPAC5-bromo-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Br)c1C#N
InChIInChI=1S/C6H6BrN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3
InChIKeyRVPDDBMDVIUYEW-UHFFFAOYSA-N
MW200.04 g/mol
LogP1.36
Rot. Bonds

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

5-bromo-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63756823) has the molecular formula C6H6BrN3 and a molecular weight of 200.04 g/mol. Its IUPAC name is 5-bromo-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63756823
Molecular FormulaC6H6BrN3
Molecular Weight200.04 g/mol
Exact Mass198.97
IUPAC Name5-bromo-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Br)c1C#N
InChIInChI=1S/C6H6BrN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3
InChIKeyRVPDDBMDVIUYEW-UHFFFAOYSA-N
XLogP1.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-bromo-1,3-dimethylpyrazole-4-carbonitrile (CID 63756823) is 5-bromo-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-bromo-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Br)c1C#N.
What is the InChIKey of 5-bromo-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is RVPDDBMDVIUYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3.
What are the key properties of 5-bromo-1,3-dimethylpyrazole-4-carbonitrile?
5-bromo-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 200.04 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63756823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).