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

C16H17N3O5S — CID 122455088

IUPAC4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1C=NOC1
InChIInChI=1S/C16H17N3O5S/c1-9-11(15(20)12-7-17-19(2)16(12)21)4-5-13(25(3,22)23)14(9)10-6-18-24-8-10/h4-7,10,17H,8H2,1-3H3
InChIKeyINJJQFWJOQZEOE-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.76
Rot. Bonds4

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

4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 122455088) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID122455088
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1C=NOC1
InChIInChI=1S/C16H17N3O5S/c1-9-11(15(20)12-7-17-19(2)16(12)21)4-5-13(25(3,22)23)14(9)10-6-18-24-8-10/h4-7,10,17H,8H2,1-3H3
InChIKeyINJJQFWJOQZEOE-UHFFFAOYSA-N
XLogP0.76
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 122455088) is 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1C=NOC1.
What is the InChIKey of 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is INJJQFWJOQZEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-9-11(15(20)12-7-17-19(2)16(12)21)4-5-13(25(3,22)23)14(9)10-6-18-24-8-10/h4-7,10,17H,8H2,1-3H3.
What are the key properties of 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 363.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 122455088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).