1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate

C20H23N3O8S — CID 170783610

IUPAC1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate
SMILESCOC(=O)OC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2C)cnn1C
InChIInChI=1S/C20H23N3O8S/c1-11-13(6-7-16(32(5,26)27)17(11)15-8-9-29-22-15)18(24)14-10-21-23(3)19(14)30-12(2)31-20(25)28-4/h6-7,10,12H,8-9H2,1-5H3
InChIKeyRCDMJWFAYGGGTA-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.00
Rot. Bonds7

About 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate

1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate (PubChem CID 170783610) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate.

Molecular Properties

Compound Name1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate
PubChem CID170783610
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate
SMILESCOC(=O)OC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2C)cnn1C
InChIInChI=1S/C20H23N3O8S/c1-11-13(6-7-16(32(5,26)27)17(11)15-8-9-29-22-15)18(24)14-10-21-23(3)19(14)30-12(2)31-20(25)28-4/h6-7,10,12H,8-9H2,1-5H3
InChIKeyRCDMJWFAYGGGTA-UHFFFAOYSA-N
XLogP2.00
TPSA135.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 146669068
bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate
CID 141249354
(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190
bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate
CID 87650718
3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole
CID 54121255
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide
CID 154442351
bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate
CID 68992538
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
CID 54070656
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
CID 54363909
(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one
CID 70163723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate?
The IUPAC name of 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate (CID 170783610) is 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate.
What is the SMILES notation for 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate?
The canonical SMILES for 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate is COC(=O)OC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2C)cnn1C.
What is the InChIKey of 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate?
The InChIKey is RCDMJWFAYGGGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-11-13(6-7-16(32(5,26)27)17(11)15-8-9-29-22-15)18(24)14-10-21-23(3)19(14)30-12(2)31-20(25)28-4/h6-7,10,12H,8-9H2,1-5H3.
What are the key properties of 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate?
1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate has a molecular weight of 465.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate is sourced from PubChem (CID 170783610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).