ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate

C8H9N3O3 — CID 83383185

IUPACethyl 5-isocyanato-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1N=C=O
InChIInChI=1S/C8H9N3O3/c1-3-14-8(13)6-4-10-11(2)7(6)9-5-12/h4H,3H2,1-2H3
InChIKeyLZSQROQCYKVYGA-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.56
Rot. Bonds3

About ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate

ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate (PubChem CID 83383185) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-isocyanato-1-methylpyrazole-4-carboxylate
PubChem CID83383185
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Nameethyl 5-isocyanato-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1N=C=O
InChIInChI=1S/C8H9N3O3/c1-3-14-8(13)6-4-10-11(2)7(6)9-5-12/h4H,3H2,1-2H3
InChIKeyLZSQROQCYKVYGA-UHFFFAOYSA-N
XLogP0.56
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate (CID 83383185) is ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1N=C=O.
What is the InChIKey of ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate?
The InChIKey is LZSQROQCYKVYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-3-14-8(13)6-4-10-11(2)7(6)9-5-12/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate?
ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate has a molecular weight of 195.18 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isocyanato-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 83383185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).