(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate

C14H13N3O4S — CID 45497902

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
SMILESCOc1nn(C)cc1C(=O)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C14H13N3O4S/c1-17-7-10(13(15-17)19-2)14(18)20-8-9-6-11(21-16-9)12-4-3-5-22-12/h3-7H,8H2,1-2H3
InChIKeyXXQTZARAWZVYCL-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.50
Rot. Bonds5

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate (PubChem CID 45497902) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
PubChem CID45497902
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
SMILESCOc1nn(C)cc1C(=O)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C14H13N3O4S/c1-17-7-10(13(15-17)19-2)14(18)20-8-9-6-11(21-16-9)12-4-3-5-22-12/h3-7H,8H2,1-2H3
InChIKeyXXQTZARAWZVYCL-UHFFFAOYSA-N
XLogP2.50
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-propan-2-yloxybenzoate
CID 8751669
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177
(5-methyl-1,2-oxazol-3-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 8955741
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-acetamidobenzoate
CID 8741850
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18277711
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-methylphenyl)acetate
CID 8972367
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55531590
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 8649683

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate (CID 45497902) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate is COc1nn(C)cc1C(=O)OCc1cc(-c2cccs2)on1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate?
The InChIKey is XXQTZARAWZVYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-17-7-10(13(15-17)19-2)14(18)20-8-9-6-11(21-16-9)12-4-3-5-22-12/h3-7H,8H2,1-2H3.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 45497902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).