2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C19H24N2O6S — CID 15477380

IUPAC2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCC3(C)COC3)c2C)c1=O
InChIInChI=1S/C19H24N2O6S/c1-5-21-18(23)14(8-20-21)16(22)13-6-7-15(28(4,24)25)17(12(13)2)27-11-19(3)9-26-10-19/h6-8,20H,5,9-11H2,1-4H3
InChIKeyTVDCTQGSWSYBDS-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.55
Rot. Bonds7

About 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 15477380) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID15477380
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCC3(C)COC3)c2C)c1=O
InChIInChI=1S/C19H24N2O6S/c1-5-21-18(23)14(8-20-21)16(22)13-6-7-15(28(4,24)25)17(12(13)2)27-11-19(3)9-26-10-19/h6-8,20H,5,9-11H2,1-4H3
InChIKeyTVDCTQGSWSYBDS-UHFFFAOYSA-N
XLogP1.55
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 15477380) is 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCC3(C)COC3)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is TVDCTQGSWSYBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-5-21-18(23)14(8-20-21)16(22)13-6-7-15(28(4,24)25)17(12(13)2)27-11-19(3)9-26-10-19/h6-8,20H,5,9-11H2,1-4H3.
What are the key properties of 2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 408.48 g/mol, XLogP of 1.55, 7 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-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15477380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).