4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C17H23N3O5S — CID 59821807

IUPAC4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCCN(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H23N3O5S/c1-11-12(16(21)13-10-18-20(3)17(13)22)6-7-14(26(5,23)24)15(11)19(2)8-9-25-4/h6-7,10,18H,8-9H2,1-5H3
InChIKeyWSFNTVAOQNCELC-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.74
Rot. Bonds7

About 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 59821807) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID59821807
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCCN(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H23N3O5S/c1-11-12(16(21)13-10-18-20(3)17(13)22)6-7-14(26(5,23)24)15(11)19(2)8-9-25-4/h6-7,10,18H,8-9H2,1-5H3
InChIKeyWSFNTVAOQNCELC-UHFFFAOYSA-N
XLogP0.74
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 59821807) is 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is COCCN(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C.
What is the InChIKey of 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is WSFNTVAOQNCELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11-12(16(21)13-10-18-20(3)17(13)22)6-7-14(26(5,23)24)15(11)19(2)8-9-25-4/h6-7,10,18H,8-9H2,1-5H3.
What are the key properties of 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 381.45 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 59821807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).