methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate

C7H6ClN3O5S — CID 54157091

IUPACmethyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)N=C=O
InChIInChI=1S/C7H6ClN3O5S/c1-11-6(17(14,15)9-3-12)4(5(8)10-11)7(13)16-2/h1-2H3
InChIKeyOLVJWWJYLYVZGR-UHFFFAOYSA-N
MW279.66 g/mol
LogP-0.12
Rot. Bonds3

About methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate

methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate (PubChem CID 54157091) has the molecular formula C7H6ClN3O5S and a molecular weight of 279.66 g/mol. Its IUPAC name is methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate
PubChem CID54157091
Molecular FormulaC7H6ClN3O5S
Molecular Weight279.66 g/mol
Exact Mass278.97
IUPAC Namemethyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)N=C=O
InChIInChI=1S/C7H6ClN3O5S/c1-11-6(17(14,15)9-3-12)4(5(8)10-11)7(13)16-2/h1-2H3
InChIKeyOLVJWWJYLYVZGR-UHFFFAOYSA-N
XLogP-0.12
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 5-0.12
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 methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate (CID 54157091) is methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate is COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)N=C=O.
What is the InChIKey of methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
The InChIKey is OLVJWWJYLYVZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O5S/c1-11-6(17(14,15)9-3-12)4(5(8)10-11)7(13)16-2/h1-2H3.
What are the key properties of methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate?
methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate has a molecular weight of 279.66 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-isocyanatosulfonyl-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 54157091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).