4-isocyano-1H-pyrazole

C4H3N3 — CID 83478492

IUPAC4-isocyano-1H-pyrazole
SMILES[C-]#[N+]c1cn[nH]c1
InChIInChI=1S/C4H3N3/c1-5-4-2-6-7-3-4/h2-3H,(H,6,7)
InChIKeyIQGVBFPTZYBXQJ-UHFFFAOYSA-N
MW93.09 g/mol
LogP0.96
Rot. Bonds

About 4-isocyano-1H-pyrazole

4-isocyano-1H-pyrazole (PubChem CID 83478492) has the molecular formula C4H3N3 and a molecular weight of 93.09 g/mol. Its IUPAC name is 4-isocyano-1H-pyrazole.

Molecular Properties

Compound Name4-isocyano-1H-pyrazole
PubChem CID83478492
Molecular FormulaC4H3N3
Molecular Weight93.09 g/mol
Exact Mass93.03
IUPAC Name4-isocyano-1H-pyrazole
SMILES[C-]#[N+]c1cn[nH]c1
InChIInChI=1S/C4H3N3/c1-5-4-2-6-7-3-4/h2-3H,(H,6,7)
InChIKeyIQGVBFPTZYBXQJ-UHFFFAOYSA-N
XLogP0.96
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.09
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-isocyano-1H-pyrazole?
The IUPAC name of 4-isocyano-1H-pyrazole (CID 83478492) is 4-isocyano-1H-pyrazole.
What is the SMILES notation for 4-isocyano-1H-pyrazole?
The canonical SMILES for 4-isocyano-1H-pyrazole is [C-]#[N+]c1cn[nH]c1.
What is the InChIKey of 4-isocyano-1H-pyrazole?
The InChIKey is IQGVBFPTZYBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3/c1-5-4-2-6-7-3-4/h2-3H,(H,6,7).
What are the key properties of 4-isocyano-1H-pyrazole?
4-isocyano-1H-pyrazole has a molecular weight of 93.09 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1H-pyrazole is sourced from PubChem (CID 83478492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).