methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate

C13H15N3O4S — CID 14837214

IUPACmethyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(-n2nc(C)cc2C)cc1S(N)(=O)=O
InChIInChI=1S/C13H15N3O4S/c1-8-6-9(2)16(15-8)10-4-5-11(13(17)20-3)12(7-10)21(14,18)19/h4-7H,1-3H3,(H2,14,18,19)
InChIKeyCEEGNJLIIIRCQK-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.92
Rot. Bonds3

About methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate

methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate (PubChem CID 14837214) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
PubChem CID14837214
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(-n2nc(C)cc2C)cc1S(N)(=O)=O
InChIInChI=1S/C13H15N3O4S/c1-8-6-9(2)16(15-8)10-4-5-11(13(17)20-3)12(7-10)21(14,18)19/h4-7H,1-3H3,(H2,14,18,19)
InChIKeyCEEGNJLIIIRCQK-UHFFFAOYSA-N
XLogP0.92
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate?
The IUPAC name of methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate (CID 14837214) is methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate?
The canonical SMILES for methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate is COC(=O)c1ccc(-n2nc(C)cc2C)cc1S(N)(=O)=O.
What is the InChIKey of methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate?
The InChIKey is CEEGNJLIIIRCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-6-9(2)16(15-8)10-4-5-11(13(17)20-3)12(7-10)21(14,18)19/h4-7H,1-3H3,(H2,14,18,19).
What are the key properties of methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate?
methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate has a molecular weight of 309.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate is sourced from PubChem (CID 14837214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).