isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate

C7H9ClN4O5S — CID 126740779

IUPACisocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O.N=C=O
InChIInChI=1S/C6H8ClN3O4S.CHNO/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2;2-1-3/h1-2H3,(H2,8,12,13);2H
InChIKeyUOHGXTHKTHQIJL-UHFFFAOYSA-N
MW296.69 g/mol
LogP-0.59
Rot. Bonds2

About isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate

isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate (PubChem CID 126740779) has the molecular formula C7H9ClN4O5S and a molecular weight of 296.69 g/mol. Its IUPAC name is isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameisocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate
PubChem CID126740779
Molecular FormulaC7H9ClN4O5S
Molecular Weight296.69 g/mol
Exact Mass296.00
IUPAC Nameisocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O.N=C=O
InChIInChI=1S/C6H8ClN3O4S.CHNO/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2;2-1-3/h1-2H3,(H2,8,12,13);2H
InChIKeyUOHGXTHKTHQIJL-UHFFFAOYSA-N
XLogP-0.59
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate?
The IUPAC name of isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate (CID 126740779) is isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate.
What is the SMILES notation for isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate?
The canonical SMILES for isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate is COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O.N=C=O.
What is the InChIKey of isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate?
The InChIKey is UOHGXTHKTHQIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O4S.CHNO/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2;2-1-3/h1-2H3,(H2,8,12,13);2H.
What are the key properties of isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate?
isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate has a molecular weight of 296.69 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate is sourced from PubChem (CID 126740779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).