1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone

C8H9N3O — CID 54491707

IUPAC1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone
SMILES[C-]#[N+]c1nn(C)c(C)c1C(C)=O
InChIInChI=1S/C8H9N3O/c1-5-7(6(2)12)8(9-3)10-11(5)4/h1-2,4H3
InChIKeyXWEMDLHCLIXLPK-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.48
Rot. Bonds1

About 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone

1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone (PubChem CID 54491707) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone
PubChem CID54491707
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone
SMILES[C-]#[N+]c1nn(C)c(C)c1C(C)=O
InChIInChI=1S/C8H9N3O/c1-5-7(6(2)12)8(9-3)10-11(5)4/h1-2,4H3
InChIKeyXWEMDLHCLIXLPK-UHFFFAOYSA-N
XLogP1.48
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone (CID 54491707) is 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone is [C-]#[N+]c1nn(C)c(C)c1C(C)=O.
What is the InChIKey of 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone?
The InChIKey is XWEMDLHCLIXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-5-7(6(2)12)8(9-3)10-11(5)4/h1-2,4H3.
What are the key properties of 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone?
1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone has a molecular weight of 163.18 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyano-1,5-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 54491707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).