pyrazole-1-carbonyl isocyanate

C5H3N3O2 — CID 639098

IUPACpyrazole-1-carbonyl isocyanate
SMILESO=C=NC(=O)n1cccn1
InChIInChI=1S/C5H3N3O2/c9-4-6-5(10)8-3-1-2-7-8/h1-3H
InChIKeyFDGWMQLFXILENY-UHFFFAOYSA-N
MW137.10 g/mol
LogP0.19
Rot. Bonds

About pyrazole-1-carbonyl isocyanate

pyrazole-1-carbonyl isocyanate (PubChem CID 639098) has the molecular formula C5H3N3O2 and a molecular weight of 137.10 g/mol. Its IUPAC name is pyrazole-1-carbonyl isocyanate.

Molecular Properties

Compound Namepyrazole-1-carbonyl isocyanate
PubChem CID639098
Molecular FormulaC5H3N3O2
Molecular Weight137.10 g/mol
Exact Mass137.02
IUPAC Namepyrazole-1-carbonyl isocyanate
SMILESO=C=NC(=O)n1cccn1
InChIInChI=1S/C5H3N3O2/c9-4-6-5(10)8-3-1-2-7-8/h1-3H
InChIKeyFDGWMQLFXILENY-UHFFFAOYSA-N
XLogP0.19
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazole-1-carbonyl isocyanate?
The IUPAC name of pyrazole-1-carbonyl isocyanate (CID 639098) is pyrazole-1-carbonyl isocyanate.
What is the SMILES notation for pyrazole-1-carbonyl isocyanate?
The canonical SMILES for pyrazole-1-carbonyl isocyanate is O=C=NC(=O)n1cccn1.
What is the InChIKey of pyrazole-1-carbonyl isocyanate?
The InChIKey is FDGWMQLFXILENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O2/c9-4-6-5(10)8-3-1-2-7-8/h1-3H.
What are the key properties of pyrazole-1-carbonyl isocyanate?
pyrazole-1-carbonyl isocyanate has a molecular weight of 137.10 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carbonyl isocyanate is sourced from PubChem (CID 639098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).