2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one

C16H19N3O5S — CID 142034404

IUPAC2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1CCON1
InChIInChI=1S/C16H19N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,12,17-18H,6-7H2,1-3H3
InChIKeyQYSOCQYZFKUBCG-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.62
Rot. Bonds4

About 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one (PubChem CID 142034404) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one
PubChem CID142034404
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1CCON1
InChIInChI=1S/C16H19N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,12,17-18H,6-7H2,1-3H3
InChIKeyQYSOCQYZFKUBCG-UHFFFAOYSA-N
XLogP0.62
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one (CID 142034404) is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1CCON1.
What is the InChIKey of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is QYSOCQYZFKUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,12,17-18H,6-7H2,1-3H3.
What are the key properties of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 365.41 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazolidin-3-yl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 142034404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).