ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate

C8H9N3O5S — CID 15346498

IUPACethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)N=C=O
InChIInChI=1S/C8H9N3O5S/c1-3-16-8(13)6-4-9-11(2)7(6)17(14,15)10-5-12/h4H,3H2,1-2H3
InChIKeyJIMDPGJYUCXNSD-UHFFFAOYSA-N
MW259.24 g/mol
LogP-0.38
Rot. Bonds4

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

ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate (PubChem CID 15346498) has the molecular formula C8H9N3O5S and a molecular weight of 259.24 g/mol. Its IUPAC name is ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate
PubChem CID15346498
Molecular FormulaC8H9N3O5S
Molecular Weight259.24 g/mol
Exact Mass259.03
IUPAC Nameethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)N=C=O
InChIInChI=1S/C8H9N3O5S/c1-3-16-8(13)6-4-9-11(2)7(6)17(14,15)10-5-12/h4H,3H2,1-2H3
InChIKeyJIMDPGJYUCXNSD-UHFFFAOYSA-N
XLogP-0.38
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate (CID 15346498) is ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1S(=O)(=O)N=C=O.
What is the InChIKey of ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
The InChIKey is JIMDPGJYUCXNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5S/c1-3-16-8(13)6-4-9-11(2)7(6)17(14,15)10-5-12/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate has a molecular weight of 259.24 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 15346498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).