3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole

C13H13N3OS — CID 56787269

IUPAC3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1ccc(-c2ccsc2)n1
InChIInChI=1S/C13H13N3OS/c1-9-12(10(2)17-15-9)7-16-5-3-13(14-16)11-4-6-18-8-11/h3-6,8H,7H2,1-2H3
InChIKeyAEGCGRLAVYIFQT-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.26
Rot. Bonds3

About 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole

3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole (PubChem CID 56787269) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole
PubChem CID56787269
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1ccc(-c2ccsc2)n1
InChIInChI=1S/C13H13N3OS/c1-9-12(10(2)17-15-9)7-16-5-3-13(14-16)11-4-6-18-8-11/h3-6,8H,7H2,1-2H3
InChIKeyAEGCGRLAVYIFQT-UHFFFAOYSA-N
XLogP3.26
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole (CID 56787269) is 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole is Cc1noc(C)c1Cn1ccc(-c2ccsc2)n1.
What is the InChIKey of 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole?
The InChIKey is AEGCGRLAVYIFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-12(10(2)17-15-9)7-16-5-3-13(14-16)11-4-6-18-8-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole?
3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole has a molecular weight of 259.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 56787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).