4-isocyano-5-methoxy-1H-pyrazole

C5H5N3O — CID 153423123

IUPAC4-isocyano-5-methoxy-1H-pyrazole
SMILES[C-]#[N+]c1cn[nH]c1OC
InChIInChI=1S/C5H5N3O/c1-6-4-3-7-8-5(4)9-2/h3H,2H3,(H,7,8)
InChIKeyXBHGAACAGTYBMG-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.97
Rot. Bonds1

About 4-isocyano-5-methoxy-1H-pyrazole

4-isocyano-5-methoxy-1H-pyrazole (PubChem CID 153423123) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 4-isocyano-5-methoxy-1H-pyrazole.

Molecular Properties

Compound Name4-isocyano-5-methoxy-1H-pyrazole
PubChem CID153423123
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name4-isocyano-5-methoxy-1H-pyrazole
SMILES[C-]#[N+]c1cn[nH]c1OC
InChIInChI=1S/C5H5N3O/c1-6-4-3-7-8-5(4)9-2/h3H,2H3,(H,7,8)
InChIKeyXBHGAACAGTYBMG-UHFFFAOYSA-N
XLogP0.97
TPSA42.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-5-methoxy-1H-pyrazole?
The IUPAC name of 4-isocyano-5-methoxy-1H-pyrazole (CID 153423123) is 4-isocyano-5-methoxy-1H-pyrazole.
What is the SMILES notation for 4-isocyano-5-methoxy-1H-pyrazole?
The canonical SMILES for 4-isocyano-5-methoxy-1H-pyrazole is [C-]#[N+]c1cn[nH]c1OC.
What is the InChIKey of 4-isocyano-5-methoxy-1H-pyrazole?
The InChIKey is XBHGAACAGTYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-6-4-3-7-8-5(4)9-2/h3H,2H3,(H,7,8).
What are the key properties of 4-isocyano-5-methoxy-1H-pyrazole?
4-isocyano-5-methoxy-1H-pyrazole has a molecular weight of 123.11 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-methoxy-1H-pyrazole is sourced from PubChem (CID 153423123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).