2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide

C16H16BrF3N4O4 — CID 19532491

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16BrF3N4O4/c1-4-28-10-5-6-11(12(7-10)24(26)27)21-15(25)9(3)23-8(2)13(17)14(22-23)16(18,19)20/h5-7,9H,4H2,1-3H3,(H,21,25)
InChIKeyWNLMLOQLVWHSLI-UHFFFAOYSA-N
MW465.23 g/mol
LogP4.48
Rot. Bonds6

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide (PubChem CID 19532491) has the molecular formula C16H16BrF3N4O4 and a molecular weight of 465.23 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
PubChem CID19532491
Molecular FormulaC16H16BrF3N4O4
Molecular Weight465.23 g/mol
Exact Mass464.03
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16BrF3N4O4/c1-4-28-10-5-6-11(12(7-10)24(26)27)21-15(25)9(3)23-8(2)13(17)14(22-23)16(18,19)20/h5-7,9H,4H2,1-3H3,(H,21,25)
InChIKeyWNLMLOQLVWHSLI-UHFFFAOYSA-N
XLogP4.48
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.23
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 19532789
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532473
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 19525497
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
CID 19531941
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
3-bromo-N-(4-ethoxy-2-nitrophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464044
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide
CID 1267241

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide (CID 19532491) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide is CCOc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?
The InChIKey is WNLMLOQLVWHSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O4/c1-4-28-10-5-6-11(12(7-10)24(26)27)21-15(25)9(3)23-8(2)13(17)14(22-23)16(18,19)20/h5-7,9H,4H2,1-3H3,(H,21,25).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide has a molecular weight of 465.23 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 19532491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).