2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole

C17H13BrN4O4S2 — CID 134821458

IUPAC2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2nnc(-c3cc(-c4ccc(Br)s4)[nH]n3)o2)cc1
InChIInChI=1S/C17H13BrN4O4S2/c1-25-10-2-4-11(5-3-10)28(23,24)9-16-21-22-17(26-16)13-8-12(19-20-13)14-6-7-15(18)27-14/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCOFXAMOKDXYOAK-UHFFFAOYSA-N
MW481.35 g/mol
LogP3.93
Rot. Bonds6

About 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole

2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole (PubChem CID 134821458) has the molecular formula C17H13BrN4O4S2 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole
PubChem CID134821458
Molecular FormulaC17H13BrN4O4S2
Molecular Weight481.35 g/mol
Exact Mass479.96
IUPAC Name2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2nnc(-c3cc(-c4ccc(Br)s4)[nH]n3)o2)cc1
InChIInChI=1S/C17H13BrN4O4S2/c1-25-10-2-4-11(5-3-10)28(23,24)9-16-21-22-17(26-16)13-8-12(19-20-13)14-6-7-15(18)27-14/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCOFXAMOKDXYOAK-UHFFFAOYSA-N
XLogP3.93
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole (CID 134821458) is 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole is COc1ccc(S(=O)(=O)Cc2nnc(-c3cc(-c4ccc(Br)s4)[nH]n3)o2)cc1.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The InChIKey is COFXAMOKDXYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O4S2/c1-25-10-2-4-11(5-3-10)28(23,24)9-16-21-22-17(26-16)13-8-12(19-20-13)14-6-7-15(18)27-14/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole?
2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole has a molecular weight of 481.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-5-[(4-methoxyphenyl)sulfonylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 134821458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).