2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate

C₃₆H₃₉BrClN₉O₆ — CID 158726345

About 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate

2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate (PubChem CID 158726345) has the molecular formula C₃₆H₃₉BrClN₉O₆ and a molecular weight of 809.12 g/mol. Its IUPAC name is 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
• PubChem CID: 158726345
• Molecular Formula: C₃₆H₃₉BrClN₉O₆
• Molecular Weight: 809.12 g/mol
• Exact Mass: 807.19
• IUPAC Name: 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
• SMILES: CCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3c(Br)c(C)nn3CC(=O)O)no2)c1
• InChI: InChI=1S/C21H26ClN5O3.C15H13BrN4O3/c1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)24-27)20-23-21(30-25-20)16-9-7-8-14(3)12-16;1-8-4-3-5-10(6-8)15-17-14(19-23-15)13-12(16)9(2)18-20(13)7-11(21)22/h7-9,12H,5-6,10-11,13H2,1-4H3;3-6H,7H2,1-2H3,(H,21,22)
• InChIKey: IKNWHEXVDCLRRY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 180.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.12
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The IUPAC name of 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate (CID 158726345) is 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate.

What is the SMILES notation for 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The canonical SMILES for 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate is CCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3c(Br)c(C)nn3CC(=O)O)no2)c1.

What is the InChIKey of 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The InChIKey is IKNWHEXVDCLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3.C15H13BrN4O3/c1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)24-27)20-23-21(30-25-20)16-9-7-8-14(3)12-16;1-8-4-3-5-10(6-8)15-17-14(19-23-15)13-12(16)9(2)18-20(13)7-11(21)22/h7-9,12H,5-6,10-11,13H2,1-4H3;3-6H,7H2,1-2H3,(H,21,22).

What are the key properties of 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate has a molecular weight of 809.12 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158726345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158726345 — identifiers, structure, computed properties (public domain)

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