5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one

C10H15N3O4S — CID 138035892

IUPAC5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(=O)C1CN(C(=O)c2cc(=O)n(C)[nH]2)C1
InChIInChI=1S/C10H15N3O4S/c1-3-18(16,17)7-5-13(6-7)10(15)8-4-9(14)12(2)11-8/h4,7,11H,3,5-6H2,1-2H3
InChIKeyHBUBQXMKQDBYMI-UHFFFAOYSA-N
MW273.31 g/mol
LogP-1.03
Rot. Bonds3

About 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one

5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 138035892) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one
PubChem CID138035892
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(=O)C1CN(C(=O)c2cc(=O)n(C)[nH]2)C1
InChIInChI=1S/C10H15N3O4S/c1-3-18(16,17)7-5-13(6-7)10(15)8-4-9(14)12(2)11-8/h4,7,11H,3,5-6H2,1-2H3
InChIKeyHBUBQXMKQDBYMI-UHFFFAOYSA-N
XLogP-1.03
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one (CID 138035892) is 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one is CCS(=O)(=O)C1CN(C(=O)c2cc(=O)n(C)[nH]2)C1.
What is the InChIKey of 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is HBUBQXMKQDBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-3-18(16,17)7-5-13(6-7)10(15)8-4-9(14)12(2)11-8/h4,7,11H,3,5-6H2,1-2H3.
What are the key properties of 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one?
5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 273.31 g/mol, XLogP of -1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylazetidine-1-carbonyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 138035892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).