(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C13H11ClN4O3S — CID 24675497

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C13H11ClN4O3S/c1-7-10(11(14)18(2)16-7)13(19)20-5-9-15-12(21-17-9)8-3-4-22-6-8/h3-4,6H,5H2,1-2H3
InChIKeyFNBXDSIDWBUSAY-UHFFFAOYSA-N
MW338.78 g/mol
LogP2.85
Rot. Bonds4

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 24675497) has the molecular formula C13H11ClN4O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID24675497
Molecular FormulaC13H11ClN4O3S
Molecular Weight338.78 g/mol
Exact Mass338.02
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C13H11ClN4O3S/c1-7-10(11(14)18(2)16-7)13(19)20-5-9-15-12(21-17-9)8-3-4-22-6-8/h3-4,6H,5H2,1-2H3
InChIKeyFNBXDSIDWBUSAY-UHFFFAOYSA-N
XLogP2.85
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 24675497) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCc1noc(-c2ccsc2)n1.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is FNBXDSIDWBUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3S/c1-7-10(11(14)18(2)16-7)13(19)20-5-9-15-12(21-17-9)8-3-4-22-6-8/h3-4,6H,5H2,1-2H3.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 338.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 24675497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).