1-isocyanatopyrazole

C4H3N3O — CID 23103413

IUPAC1-isocyanatopyrazole
SMILESO=C=Nn1cccn1
InChIInChI=1S/C4H3N3O/c8-4-6-7-3-1-2-5-7/h1-3H
InChIKeyTUFMJHIWSHHFFX-UHFFFAOYSA-N
MW109.09 g/mol
LogP-0.02
Rot. Bonds1

About 1-isocyanatopyrazole

1-isocyanatopyrazole (PubChem CID 23103413) has the molecular formula C4H3N3O and a molecular weight of 109.09 g/mol. Its IUPAC name is 1-isocyanatopyrazole.

Molecular Properties

Compound Name1-isocyanatopyrazole
PubChem CID23103413
Molecular FormulaC4H3N3O
Molecular Weight109.09 g/mol
Exact Mass109.03
IUPAC Name1-isocyanatopyrazole
SMILESO=C=Nn1cccn1
InChIInChI=1S/C4H3N3O/c8-4-6-7-3-1-2-5-7/h1-3H
InChIKeyTUFMJHIWSHHFFX-UHFFFAOYSA-N
XLogP-0.02
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.09
LogP ≤ 5-0.02
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 1-isocyanatopyrazole?
The IUPAC name of 1-isocyanatopyrazole (CID 23103413) is 1-isocyanatopyrazole.
What is the SMILES notation for 1-isocyanatopyrazole?
The canonical SMILES for 1-isocyanatopyrazole is O=C=Nn1cccn1.
What is the InChIKey of 1-isocyanatopyrazole?
The InChIKey is TUFMJHIWSHHFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O/c8-4-6-7-3-1-2-5-7/h1-3H.
What are the key properties of 1-isocyanatopyrazole?
1-isocyanatopyrazole has a molecular weight of 109.09 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopyrazole is sourced from PubChem (CID 23103413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).