4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one

C15H18N2O6S — CID 152562688

IUPAC4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH][nH]c2=O)c1C
InChIInChI=1S/C15H18N2O6S/c1-9-10(13(18)11-8-16-17-15(11)19)4-5-12(24(3,20)21)14(9)23-7-6-22-2/h4-5,8H,6-7H2,1-3H3,(H2,16,17,19)
InChIKeyYPVFHFRSCFTXTB-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.67
Rot. Bonds7

About 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one

4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one (PubChem CID 152562688) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one
PubChem CID152562688
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH][nH]c2=O)c1C
InChIInChI=1S/C15H18N2O6S/c1-9-10(13(18)11-8-16-17-15(11)19)4-5-12(24(3,20)21)14(9)23-7-6-22-2/h4-5,8H,6-7H2,1-3H3,(H2,16,17,19)
InChIKeyYPVFHFRSCFTXTB-UHFFFAOYSA-N
XLogP0.67
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one (CID 152562688) is 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one is COCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH][nH]c2=O)c1C.
What is the InChIKey of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YPVFHFRSCFTXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-9-10(13(18)11-8-16-17-15(11)19)4-5-12(24(3,20)21)14(9)23-7-6-22-2/h4-5,8H,6-7H2,1-3H3,(H2,16,17,19).
What are the key properties of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one has a molecular weight of 354.38 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 152562688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).