5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one

C12H14N2O3S — CID 58453252

IUPAC5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
SMILESCCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C12H14N2O3S/c1-2-9-3-5-11(6-4-9)18(16,17)8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15)
InChIKeyWEQJDGBBKDSKIG-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.24
Rot. Bonds4

About 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one

5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 58453252) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID58453252
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
SMILESCCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C12H14N2O3S/c1-2-9-3-5-11(6-4-9)18(16,17)8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15)
InChIKeyWEQJDGBBKDSKIG-UHFFFAOYSA-N
XLogP1.24
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one (CID 58453252) is 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one is CCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is WEQJDGBBKDSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-9-3-5-11(6-4-9)18(16,17)8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15).
What are the key properties of 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 266.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58453252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).