5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile

C9H7BrN4O — CID 164719035

IUPAC5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
SMILESCn1cc(Cc2cc(C#N)no2)c(Br)n1
InChIInChI=1S/C9H7BrN4O/c1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3,5H,2H2,1H3
InChIKeyAPYXQHMLBZJCQR-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.63
Rot. Bonds2

About 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile

5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile (PubChem CID 164719035) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
PubChem CID164719035
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
SMILESCn1cc(Cc2cc(C#N)no2)c(Br)n1
InChIInChI=1S/C9H7BrN4O/c1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3,5H,2H2,1H3
InChIKeyAPYXQHMLBZJCQR-UHFFFAOYSA-N
XLogP1.63
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile (CID 164719035) is 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile is Cn1cc(Cc2cc(C#N)no2)c(Br)n1.
What is the InChIKey of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
The InChIKey is APYXQHMLBZJCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O/c1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3,5H,2H2,1H3.
What are the key properties of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 267.09 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 164719035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).