2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one

C17H20N2O6S — CID 15477375

IUPAC2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2C)c1=O
InChIInChI=1S/C17H20N2O6S/c1-4-19-17(21)13(7-18-19)15(20)12-5-6-14(26(3,22)23)16(10(12)2)25-11-8-24-9-11/h5-7,11,18H,4,8-9H2,1-3H3
InChIKeyMEPIIIQKCRTDTC-UHFFFAOYSA-N
MW380.42 g/mol
LogP0.92
Rot. Bonds6

About 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 15477375) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
PubChem CID15477375
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2C)c1=O
InChIInChI=1S/C17H20N2O6S/c1-4-19-17(21)13(7-18-19)15(20)12-5-6-14(26(3,22)23)16(10(12)2)25-11-8-24-9-11/h5-7,11,18H,4,8-9H2,1-3H3
InChIKeyMEPIIIQKCRTDTC-UHFFFAOYSA-N
XLogP0.92
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1-Ethyl-5-hydroxypyrazol-4-yl)[4-mesyl-3-(2-methoxyethoxy)-2-methylphenyl]mthanone
CID 66883654
5-Hydroxy-1-methylpyrazol-4-yl 3-(difluoromethoxy)-2-methyl-4-(methylsulfonyl)phenyl ketone
CID 67004255
(5-Hydroxy-1H-pyrazol-4-yl)[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)phenyl]methanone
CID 152562688
(1-Ethyl-5-hydroxy-1H-pyrazol-4-yl)[3-(2-hydroxyethoxy)-2-methyl-4-(methylsulfonyl)phenyl]methanone
CID 177839940
2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one
CID 11782644
4-(2-Chloro-4-methanesulfonyl-3-(2-methoxy)ethoxybenzoyl)-1-ethyl-5-hydroxypyrazole
CID 15132920
1-Ethyl-4-(2-chloro-4-methylsulfonyl-3-(3-oxetanyloxy)benzoyl)-5-hydroxypyrazole
CID 15477372
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
CID 15477374
2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 15477380
3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione
CID 19417351
2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 20763002
2-ethyl-4-[3-(3-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183148

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one (CID 15477375) is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is MEPIIIQKCRTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-4-19-17(21)13(7-18-19)15(20)12-5-6-14(26(3,22)23)16(10(12)2)25-11-8-24-9-11/h5-7,11,18H,4,8-9H2,1-3H3.
What are the key properties of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 380.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15477375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).