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

C40H48Br2N10O6 — CID 158062288

IUPAC2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate
SMILESCCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1nnc(-c2cccc(C)c2)o1.Cc1cccc(-c2nnc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)o2)c1
InChIInChI=1S/C21H26BrN5O3.C19H22BrN5O3/c1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)25-27)21-24-23-20(30-21)16-9-7-8-14(3)12-16;1-12-6-5-7-14(10-12)18-21-22-19(28-18)17-16(20)13(2)23-25(17)11-15(26)27-9-8-24(3)4/h7-9,12H,5-6,10-11,13H2,1-4H3;5-7,10H,8-9,11H2,1-4H3
InChIKeyFKUHPWNPSQPNSG-UHFFFAOYSA-N
MW924.70 g/mol
LogP6.95
Rot. Bonds16

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

2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate (PubChem CID 158062288) has the molecular formula C40H48Br2N10O6 and a molecular weight of 924.70 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate
PubChem CID158062288
Molecular FormulaC40H48Br2N10O6
Molecular Weight924.70 g/mol
Exact Mass922.21
IUPAC Name2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate
SMILESCCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1nnc(-c2cccc(C)c2)o1.Cc1cccc(-c2nnc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)o2)c1
InChIInChI=1S/C21H26BrN5O3.C19H22BrN5O3/c1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)25-27)21-24-23-20(30-21)16-9-7-8-14(3)12-16;1-12-6-5-7-14(10-12)18-21-22-19(28-18)17-16(20)13(2)23-25(17)11-15(26)27-9-8-24(3)4/h7-9,12H,5-6,10-11,13H2,1-4H3;5-7,10H,8-9,11H2,1-4H3
InChIKeyFKUHPWNPSQPNSG-UHFFFAOYSA-N
XLogP6.95
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.70
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate?
The IUPAC name of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate (CID 158062288) is 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate is CCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1nnc(-c2cccc(C)c2)o1.Cc1cccc(-c2nnc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)o2)c1.
What is the InChIKey of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate?
The InChIKey is FKUHPWNPSQPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3.C19H22BrN5O3/c1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)25-27)21-24-23-20(30-21)16-9-7-8-14(3)12-16;1-12-6-5-7-14(10-12)18-21-22-19(28-18)17-16(20)13(2)23-25(17)11-15(26)27-9-8-24(3)4/h7-9,12H,5-6,10-11,13H2,1-4H3;5-7,10H,8-9,11H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate?
2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate has a molecular weight of 924.70 g/mol, XLogP of 6.95, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158062288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).