N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide

C15H15BrF3N3O2 — CID 19323105

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C15H15BrF3N3O2/c1-2-22-13(12(16)7-21-22)8-20-14(23)10-4-3-5-11(6-10)24-9-15(17,18)19/h3-7H,2,8-9H2,1H3,(H,20,23)
InChIKeyQOBGXNWQDCLAIJ-UHFFFAOYSA-N
MW406.20 g/mol
LogP3.54
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 19323105) has the molecular formula C15H15BrF3N3O2 and a molecular weight of 406.20 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID19323105
Molecular FormulaC15H15BrF3N3O2
Molecular Weight406.20 g/mol
Exact Mass405.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C15H15BrF3N3O2/c1-2-22-13(12(16)7-21-22)8-20-14(23)10-4-3-5-11(6-10)24-9-15(17,18)19/h3-7H,2,8-9H2,1H3,(H,20,23)
InChIKeyQOBGXNWQDCLAIJ-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-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19333252
N-(1-ethyl-5-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 19394355
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19323155
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282878
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19323020
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-methoxybenzamide
CID 19296682
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19329009
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(difluoromethoxy)benzamide
CID 19296446
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-phenylbenzamide
CID 19323151
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 19454355

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide (CID 19323105) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide is CCn1ncc(Br)c1CNC(=O)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is QOBGXNWQDCLAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O2/c1-2-22-13(12(16)7-21-22)8-20-14(23)10-4-3-5-11(6-10)24-9-15(17,18)19/h3-7H,2,8-9H2,1H3,(H,20,23).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide?
N-[(4-bromo-1-ethylpyrazol-5-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-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 19323105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).