ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C11H19N3O4S2 — CID 63967060

IUPACethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(C)CSC
InChIInChI=1S/C11H19N3O4S2/c1-4-18-11(15)9-6-12-14-10(9)20(16,17)13-5-8(2)7-19-3/h6,8,13H,4-5,7H2,1-3H3,(H,12,14)
InChIKeyQZZOSNHMUZHKSM-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.86
Rot. Bonds8

About ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 63967060) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID63967060
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Nameethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(C)CSC
InChIInChI=1S/C11H19N3O4S2/c1-4-18-11(15)9-6-12-14-10(9)20(16,17)13-5-8(2)7-19-3/h6,8,13H,4-5,7H2,1-3H3,(H,12,14)
InChIKeyQZZOSNHMUZHKSM-UHFFFAOYSA-N
XLogP0.86
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 63967060) is ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(C)CSC.
What is the InChIKey of ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is QZZOSNHMUZHKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-4-18-11(15)9-6-12-14-10(9)20(16,17)13-5-8(2)7-19-3/h6,8,13H,4-5,7H2,1-3H3,(H,12,14).
What are the key properties of ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 63967060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).