4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one

C15H15N3O5S — CID 11337021

IUPAC4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one
SMILESCc1c(C(=O)c2c[nH][nH]c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIInChI=1S/C15H15N3O5S/c1-8-9(14(19)10-7-16-17-15(10)20)3-4-12(24(2,21)22)13(8)11-5-6-23-18-11/h3-4,7H,5-6H2,1-2H3,(H2,16,17,20)
InChIKeyMORYTQKMUXZOHD-UHFFFAOYSA-N
MW349.37 g/mol
LogP0.77
Rot. Bonds4

About 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one

4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one (PubChem CID 11337021) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one
PubChem CID11337021
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one
SMILESCc1c(C(=O)c2c[nH][nH]c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIInChI=1S/C15H15N3O5S/c1-8-9(14(19)10-7-16-17-15(10)20)3-4-12(24(2,21)22)13(8)11-5-6-23-18-11/h3-4,7H,5-6H2,1-2H3,(H2,16,17,20)
InChIKeyMORYTQKMUXZOHD-UHFFFAOYSA-N
XLogP0.77
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one (CID 11337021) is 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one is Cc1c(C(=O)c2c[nH][nH]c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.
What is the InChIKey of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
The InChIKey is MORYTQKMUXZOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-8-9(14(19)10-7-16-17-15(10)20)3-4-12(24(2,21)22)13(8)11-5-6-23-18-11/h3-4,7H,5-6H2,1-2H3,(H2,16,17,20).
What are the key properties of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one?
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one has a molecular weight of 349.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 11337021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).