N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide

C13H11BrF3N3O2S — CID 157459494

IUPACN-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCn1ccc(OCc2c(SC(F)(F)F)cccc2C(=O)NBr)n1
InChIInChI=1S/C13H11BrF3N3O2S/c1-20-6-5-11(19-20)22-7-9-8(12(21)18-14)3-2-4-10(9)23-13(15,16)17/h2-6H,7H2,1H3,(H,18,21)
InChIKeyBTTIOQIYVFOQLD-UHFFFAOYSA-N
MW410.22 g/mol
LogP3.65
Rot. Bonds5

About N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide

N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide (PubChem CID 157459494) has the molecular formula C13H11BrF3N3O2S and a molecular weight of 410.22 g/mol. Its IUPAC name is N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
PubChem CID157459494
Molecular FormulaC13H11BrF3N3O2S
Molecular Weight410.22 g/mol
Exact Mass408.97
IUPAC NameN-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCn1ccc(OCc2c(SC(F)(F)F)cccc2C(=O)NBr)n1
InChIInChI=1S/C13H11BrF3N3O2S/c1-20-6-5-11(19-20)22-7-9-8(12(21)18-14)3-2-4-10(9)23-13(15,16)17/h2-6H,7H2,1H3,(H,18,21)
InChIKeyBTTIOQIYVFOQLD-UHFFFAOYSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-bromo-3-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 147911483
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 126579668
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 159230943
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420
3-[(2,6-dibromophenyl)methoxy]-1-methylpyrazole
CID 159067473
methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
CID 159780699
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
3-[[2-bromo-6-(sulfinylamino)phenyl]methoxy]-1-methylpyrazole
CID 158886137

Frequently Asked Questions

What is the IUPAC name of N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide (CID 157459494) is N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide is Cn1ccc(OCc2c(SC(F)(F)F)cccc2C(=O)NBr)n1.
What is the InChIKey of N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide?
The InChIKey is BTTIOQIYVFOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O2S/c1-20-6-5-11(19-20)22-7-9-8(12(21)18-14)3-2-4-10(9)23-13(15,16)17/h2-6H,7H2,1H3,(H,18,21).
What are the key properties of N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide?
N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide has a molecular weight of 410.22 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 157459494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).