N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide

C15H15BrF3N3O2 — CID 19333252

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCCn1cc(Br)c(CNC(=O)c2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C15H15BrF3N3O2/c1-2-22-8-12(16)13(21-22)7-20-14(23)10-4-3-5-11(6-10)24-9-15(17,18)19/h3-6,8H,2,7,9H2,1H3,(H,20,23)
InChIKeyNCFLAAHEYSLWQJ-UHFFFAOYSA-N
MW406.20 g/mol
LogP3.54
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 19333252) has the molecular formula C15H15BrF3N3O2 and a molecular weight of 406.20 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID19333252
Molecular FormulaC15H15BrF3N3O2
Molecular Weight406.20 g/mol
Exact Mass405.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCCn1cc(Br)c(CNC(=O)c2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C15H15BrF3N3O2/c1-2-22-8-12(16)13(21-22)7-20-14(23)10-4-3-5-11(6-10)24-9-15(17,18)19/h3-6,8H,2,7,9H2,1H3,(H,20,23)
InChIKeyNCFLAAHEYSLWQJ-UHFFFAOYSA-N
XLogP3.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19333126
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19329009
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282878
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282521
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-fluorobenzamide
CID 19331292
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide
CID 19333078
N-(1-ethyl-5-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 19394355
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19333176
5-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(difluoromethoxy)benzamide
CID 19333186
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19332958

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide (CID 19333252) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide is CCn1cc(Br)c(CNC(=O)c2cccc(OCC(F)(F)F)c2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is NCFLAAHEYSLWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O2/c1-2-22-8-12(16)13(21-22)7-20-14(23)10-4-3-5-11(6-10)24-9-15(17,18)19/h3-6,8H,2,7,9H2,1H3,(H,20,23).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 406.20 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 19333252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).