(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

C23H21N3O3S — CID 8944973

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCc1cc(-c2ccccc2)on1
InChIInChI=1S/C23H21N3O3S/c1-16-23(17(2)26(24-16)20-11-7-4-8-12-20)30-15-22(27)28-14-19-13-21(29-25-19)18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3
InChIKeyRVYOCKXEUYWHSZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.98
Rot. Bonds7

About (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (PubChem CID 8944973) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
PubChem CID8944973
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCc1cc(-c2ccccc2)on1
InChIInChI=1S/C23H21N3O3S/c1-16-23(17(2)26(24-16)20-11-7-4-8-12-20)30-15-22(27)28-14-19-13-21(29-25-19)18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3
InChIKeyRVYOCKXEUYWHSZ-UHFFFAOYSA-N
XLogP4.98
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944764
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
CID 16869606
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944715
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944645
(5-phenyl-1,2-oxazol-3-yl)methyl 2-methyl-2-phenylpropanoate
CID 8568214
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 46648710
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18277711
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449171
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
CID 8809016
(5-phenyl-1,2-oxazol-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 8579182
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (CID 8944973) is (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)OCc1cc(-c2ccccc2)on1.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The InChIKey is RVYOCKXEUYWHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-23(17(2)26(24-16)20-11-7-4-8-12-20)30-15-22(27)28-14-19-13-21(29-25-19)18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate has a molecular weight of 419.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 8944973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).