5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile

C12H10BrN3O — CID 114891082

IUPAC5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
SMILESCc1cc(Oc2ccc(Br)cc2C#N)n(C)n1
InChIInChI=1S/C12H10BrN3O/c1-8-5-12(16(2)15-8)17-11-4-3-10(13)6-9(11)7-14/h3-6H,1-2H3
InChIKeyVLHNGUURITXXSL-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.15
Rot. Bonds2

About 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile

5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile (PubChem CID 114891082) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
PubChem CID114891082
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
SMILESCc1cc(Oc2ccc(Br)cc2C#N)n(C)n1
InChIInChI=1S/C12H10BrN3O/c1-8-5-12(16(2)15-8)17-11-4-3-10(13)6-9(11)7-14/h3-6H,1-2H3
InChIKeyVLHNGUURITXXSL-UHFFFAOYSA-N
XLogP3.15
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile (CID 114891082) is 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile is Cc1cc(Oc2ccc(Br)cc2C#N)n(C)n1.
What is the InChIKey of 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
The InChIKey is VLHNGUURITXXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-8-5-12(16(2)15-8)17-11-4-3-10(13)6-9(11)7-14/h3-6H,1-2H3.
What are the key properties of 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile has a molecular weight of 292.14 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile is sourced from PubChem (CID 114891082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).