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

C9H7IN4O — CID 164719228

IUPAC5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
SMILESCn1cc(Cc2cc(C#N)no2)c(I)n1
InChIInChI=1S/C9H7IN4O/c1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3,5H,2H2,1H3
InChIKeyTTYAISBUBXNTHO-UHFFFAOYSA-N
MW314.09 g/mol
LogP1.48
Rot. Bonds2

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

5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile (PubChem CID 164719228) has the molecular formula C9H7IN4O and a molecular weight of 314.09 g/mol. Its IUPAC name is 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
PubChem CID164719228
Molecular FormulaC9H7IN4O
Molecular Weight314.09 g/mol
Exact Mass313.97
IUPAC Name5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
SMILESCn1cc(Cc2cc(C#N)no2)c(I)n1
InChIInChI=1S/C9H7IN4O/c1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8/h3,5H,2H2,1H3
InChIKeyTTYAISBUBXNTHO-UHFFFAOYSA-N
XLogP1.48
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile (CID 164719228) is 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile is Cn1cc(Cc2cc(C#N)no2)c(I)n1.
What is the InChIKey of 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
The InChIKey is TTYAISBUBXNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN4O/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-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?
5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 314.09 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 164719228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).