[2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate

C31H36F3N5O3 — CID 54592055

IUPAC[2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate
SMILESCc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1cccc(C(C)(C)COC(=O)CN(C)C)c1
InChIInChI=1S/C31H36F3N5O3/c1-20-15-25(28-35-27(37-42-28)22-11-13-23(14-12-22)30(4,5)31(32,33)34)36-39(20)17-21-9-8-10-24(16-21)29(2,3)19-41-26(40)18-38(6)7/h8-16H,17-19H2,1-7H3
InChIKeyBQXOOCFUYAYYIT-UHFFFAOYSA-N
MW583.66 g/mol
LogP6.18
Rot. Bonds10

About [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate

[2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate (PubChem CID 54592055) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate
PubChem CID54592055
Molecular FormulaC31H36F3N5O3
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC Name[2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate
SMILESCc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1cccc(C(C)(C)COC(=O)CN(C)C)c1
InChIInChI=1S/C31H36F3N5O3/c1-20-15-25(28-35-27(37-42-28)22-11-13-23(14-12-22)30(4,5)31(32,33)34)36-39(20)17-21-9-8-10-24(16-21)29(2,3)19-41-26(40)18-38(6)7/h8-16H,17-19H2,1-7H3
InChIKeyBQXOOCFUYAYYIT-UHFFFAOYSA-N
XLogP6.18
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate with MolForge

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Related Compounds

3-ethyl-5-[5-(1-ethyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1H-pyridin-2-one
CID 136147416
5-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742654
5-[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742608
2-(4-ethylphenyl)-5-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372686
5-(2,5-Dimethylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2743875
5-[5-(3,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53018547
5-[5-(2,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53018558
5-[5-(2,5-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018576
5-[5-(4-Ethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018579
5-[5-(3,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018580
5-[5-(2,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018591
5-[5-(2,5-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 53018614

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate?
The IUPAC name of [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate (CID 54592055) is [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate?
The canonical SMILES for [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate is Cc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1cccc(C(C)(C)COC(=O)CN(C)C)c1.
What is the InChIKey of [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate?
The InChIKey is BQXOOCFUYAYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-20-15-25(28-35-27(37-42-28)22-11-13-23(14-12-22)30(4,5)31(32,33)34)36-39(20)17-21-9-8-10-24(16-21)29(2,3)19-41-26(40)18-38(6)7/h8-16H,17-19H2,1-7H3.
What are the key properties of [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate?
[2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate has a molecular weight of 583.66 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 54592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).