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

C16H18N2O6S — CID 15477374

IUPAC2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OC1COC1
InChIInChI=1S/C16H18N2O6S/c1-9-11(14(19)12-6-17-18(2)16(12)20)4-5-13(25(3,21)22)15(9)24-10-7-23-8-10/h4-6,10,17H,7-8H2,1-3H3
InChIKeyKGEKDHODHXBDDG-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.43
Rot. Bonds5

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

2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 15477374) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
PubChem CID15477374
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OC1COC1
InChIInChI=1S/C16H18N2O6S/c1-9-11(14(19)12-6-17-18(2)16(12)20)4-5-13(25(3,21)22)15(9)24-10-7-23-8-10/h4-6,10,17H,7-8H2,1-3H3
InChIKeyKGEKDHODHXBDDG-UHFFFAOYSA-N
XLogP0.43
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
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-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one (CID 15477374) is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OC1COC1.
What is the InChIKey of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is KGEKDHODHXBDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-9-11(14(19)12-6-17-18(2)16(12)20)4-5-13(25(3,21)22)15(9)24-10-7-23-8-10/h4-6,10,17H,7-8H2,1-3H3.
What are the key properties of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 366.40 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 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-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15477374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).