5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole

C16H10N4O3S — CID 166220123

IUPAC5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2noc(-c3cn[nH]c3-c3ccc4c(c3)OCO4)n2)cs1
InChIInChI=1S/C16H10N4O3S/c1-2-12-13(22-8-21-12)5-9(1)14-11(6-17-19-14)16-18-15(20-23-16)10-3-4-24-7-10/h1-7H,8H2,(H,17,19)
InChIKeyYFRGVJKAIFHJOM-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.58
Rot. Bonds3

About 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 166220123) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID166220123
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Name5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2noc(-c3cn[nH]c3-c3ccc4c(c3)OCO4)n2)cs1
InChIInChI=1S/C16H10N4O3S/c1-2-12-13(22-8-21-12)5-9(1)14-11(6-17-19-14)16-18-15(20-23-16)10-3-4-24-7-10/h1-7H,8H2,(H,17,19)
InChIKeyYFRGVJKAIFHJOM-UHFFFAOYSA-N
XLogP3.58
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17394352
3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
CID 91895139
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
3-(1,3-benzodioxol-5-yl)-5-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 16824633
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18117961
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 46995458
3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 25011572
5-(1,3-benzodioxol-5-yl)-3-(6-pyrazol-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 53171737
2-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)pyridine
CID 10088178

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 166220123) is 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole is c1cc(-c2noc(-c3cn[nH]c3-c3ccc4c(c3)OCO4)n2)cs1.
What is the InChIKey of 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is YFRGVJKAIFHJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S/c1-2-12-13(22-8-21-12)5-9(1)14-11(6-17-19-14)16-18-15(20-23-16)10-3-4-24-7-10/h1-7H,8H2,(H,17,19).
What are the key properties of 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 338.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 166220123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).