3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one

C47H46F3N9O5 — CID 157296612

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one
SMILESCC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1cc(-c2ccccc2)n[nH]1.CC(C)(CN)c1cc(-c2ccccc2)n[nH]1.Cc1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C24H21F3N4O2.C13H17N3.C10H8N2O3/c1-23(2,20-14-18(29-30-20)15-7-4-3-5-8-15)12-11-19(32)16-9-6-10-17(13-16)21-28-22(33-31-21)24(25,26)27;1-13(2,9-14)12-8-11(15-16-12)10-6-4-3-5-7-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-10,13-14H,11-12H2,1-2H3,(H,29,30);3-8H,9,14H2,1-2H3,(H,15,16);2-5H,1H3,(H,13,14)
InChIKeyBBKOHQKDMONBOI-UHFFFAOYSA-N
MW873.94 g/mol
LogP10.14
Rot. Bonds12

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one (PubChem CID 157296612) has the molecular formula C47H46F3N9O5 and a molecular weight of 873.94 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one
PubChem CID157296612
Molecular FormulaC47H46F3N9O5
Molecular Weight873.94 g/mol
Exact Mass873.36
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one
SMILESCC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1cc(-c2ccccc2)n[nH]1.CC(C)(CN)c1cc(-c2ccccc2)n[nH]1.Cc1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C24H21F3N4O2.C13H17N3.C10H8N2O3/c1-23(2,20-14-18(29-30-20)15-7-4-3-5-8-15)12-11-19(32)16-9-6-10-17(13-16)21-28-22(33-31-21)24(25,26)27;1-13(2,9-14)12-8-11(15-16-12)10-6-4-3-5-7-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-10,13-14H,11-12H2,1-2H3,(H,29,30);3-8H,9,14H2,1-2H3,(H,15,16);2-5H,1H3,(H,13,14)
InChIKeyBBKOHQKDMONBOI-UHFFFAOYSA-N
XLogP10.14
TPSA215.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.94
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one with MolForge

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Related Compounds

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
CID 58032245
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(3-phenyl-1H-pyrazol-5-yl)pentanoic acid
CID 58032349
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopentanoic acid
CID 58032415
2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 160806826
N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane
CID 167663629
N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 167690631
2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 158508731
2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 158569894

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one (CID 157296612) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one is CC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1cc(-c2ccccc2)n[nH]1.CC(C)(CN)c1cc(-c2ccccc2)n[nH]1.Cc1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one?
The InChIKey is BBKOHQKDMONBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2.C13H17N3.C10H8N2O3/c1-23(2,20-14-18(29-30-20)15-7-4-3-5-8-15)12-11-19(32)16-9-6-10-17(13-16)21-28-22(33-31-21)24(25,26)27;1-13(2,9-14)12-8-11(15-16-12)10-6-4-3-5-7-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-10,13-14H,11-12H2,1-2H3,(H,29,30);3-8H,9,14H2,1-2H3,(H,15,16);2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one?
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one has a molecular weight of 873.94 g/mol, XLogP of 10.14, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one is sourced from PubChem (CID 157296612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).