4-isocyanato-3-methoxy-1-methylpyrazole

C6H7N3O2 — CID 83914082

IUPAC4-isocyanato-3-methoxy-1-methylpyrazole
SMILESCOc1nn(C)cc1N=C=O
InChIInChI=1S/C6H7N3O2/c1-9-3-5(7-4-10)6(8-9)11-2/h3H,1-2H3
InChIKeyBGQCEDDRXSWBAB-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.40
Rot. Bonds2

About 4-isocyanato-3-methoxy-1-methylpyrazole

4-isocyanato-3-methoxy-1-methylpyrazole (PubChem CID 83914082) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-isocyanato-3-methoxy-1-methylpyrazole.

Molecular Properties

Compound Name4-isocyanato-3-methoxy-1-methylpyrazole
PubChem CID83914082
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name4-isocyanato-3-methoxy-1-methylpyrazole
SMILESCOc1nn(C)cc1N=C=O
InChIInChI=1S/C6H7N3O2/c1-9-3-5(7-4-10)6(8-9)11-2/h3H,1-2H3
InChIKeyBGQCEDDRXSWBAB-UHFFFAOYSA-N
XLogP0.40
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-isocyanato-3-methoxy-1-methylpyrazole?
The IUPAC name of 4-isocyanato-3-methoxy-1-methylpyrazole (CID 83914082) is 4-isocyanato-3-methoxy-1-methylpyrazole.
What is the SMILES notation for 4-isocyanato-3-methoxy-1-methylpyrazole?
The canonical SMILES for 4-isocyanato-3-methoxy-1-methylpyrazole is COc1nn(C)cc1N=C=O.
What is the InChIKey of 4-isocyanato-3-methoxy-1-methylpyrazole?
The InChIKey is BGQCEDDRXSWBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-9-3-5(7-4-10)6(8-9)11-2/h3H,1-2H3.
What are the key properties of 4-isocyanato-3-methoxy-1-methylpyrazole?
4-isocyanato-3-methoxy-1-methylpyrazole has a molecular weight of 153.14 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-3-methoxy-1-methylpyrazole is sourced from PubChem (CID 83914082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).