2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone

C5H6N4O — CID 4528915

IUPAC2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone
SMILES[N-]=[N+]=CC(=O)C1CCN=N1
InChIInChI=1S/C5H6N4O/c6-7-3-5(10)4-1-2-8-9-4/h3-4H,1-2H2
InChIKeyVUTSSXREVGHHRB-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.08
Rot. Bonds2

About 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone

2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone (PubChem CID 4528915) has the molecular formula C5H6N4O and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone
PubChem CID4528915
Molecular FormulaC5H6N4O
Molecular Weight138.13 g/mol
Exact Mass138.05
IUPAC Name2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone
SMILES[N-]=[N+]=CC(=O)C1CCN=N1
InChIInChI=1S/C5H6N4O/c6-7-3-5(10)4-1-2-8-9-4/h3-4H,1-2H2
InChIKeyVUTSSXREVGHHRB-UHFFFAOYSA-N
XLogP0.08
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone?
The IUPAC name of 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone (CID 4528915) is 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone?
The canonical SMILES for 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone is [N-]=[N+]=CC(=O)C1CCN=N1.
What is the InChIKey of 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone?
The InChIKey is VUTSSXREVGHHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O/c6-7-3-5(10)4-1-2-8-9-4/h3-4H,1-2H2.
What are the key properties of 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone?
2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone has a molecular weight of 138.13 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-(4,5-dihydro-3H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 4528915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).