N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H17BrF3N5O2 — CID 155281073

IUPACN-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccc(CC)c(Br)c2)no1
InChIInChI=1S/C19H17BrF3N5O2/c1-4-10-6-7-11(8-12(10)20)16-25-18(30-27-16)13(5-2)24-17(29)14-9-15(19(21,22)23)26-28(14)3/h5-9,13H,2,4H2,1,3H3,(H,24,29)/t13-/m0/s1
InChIKeyHCUZCLDQZFNTGN-ZDUSSCGKSA-N
MW484.28 g/mol
LogP4.47
Rot. Bonds6

About N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155281073) has the molecular formula C19H17BrF3N5O2 and a molecular weight of 484.28 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155281073
Molecular FormulaC19H17BrF3N5O2
Molecular Weight484.28 g/mol
Exact Mass483.05
IUPAC NameN-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccc(CC)c(Br)c2)no1
InChIInChI=1S/C19H17BrF3N5O2/c1-4-10-6-7-11(8-12(10)20)16-25-18(30-27-16)13(5-2)24-17(29)14-9-15(19(21,22)23)26-28(14)3/h5-9,13H,2,4H2,1,3H3,(H,24,29)/t13-/m0/s1
InChIKeyHCUZCLDQZFNTGN-ZDUSSCGKSA-N
XLogP4.47
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271905
N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167186039
1-methyl-N-[(1S)-1-[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271847
N-[1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272405
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfonylethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167186084
N-[(1S)-1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272367
N-[(1S)-1-[3-(2-cyclopropyloxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271733
N-[1-[3-(6-cyclopropylpyridazin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272292
1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272251
N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166099640
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164846753
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272071

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155281073) is N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C=C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccc(CC)c(Br)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HCUZCLDQZFNTGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17BrF3N5O2/c1-4-10-6-7-11(8-12(10)20)16-25-18(30-27-16)13(5-2)24-17(29)14-9-15(19(21,22)23)26-28(14)3/h5-9,13H,2,4H2,1,3H3,(H,24,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 484.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-bromo-4-ethylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155281073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).