2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide

C15H13BrF3N5O4 — CID 55875441

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C15H13BrF3N5O4/c1-22(13(26)8-23-6-10(16)14(21-23)24(27)28)7-12(25)20-11-5-3-2-4-9(11)15(17,18)19/h2-6H,7-8H2,1H3,(H,20,25)
InChIKeyVYNPWQHDAQONEL-UHFFFAOYSA-N
MW464.20 g/mol
LogP2.67
Rot. Bonds6

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide (PubChem CID 55875441) has the molecular formula C15H13BrF3N5O4 and a molecular weight of 464.20 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
PubChem CID55875441
Molecular FormulaC15H13BrF3N5O4
Molecular Weight464.20 g/mol
Exact Mass463.01
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C15H13BrF3N5O4/c1-22(13(26)8-23-6-10(16)14(21-23)24(27)28)7-12(25)20-11-5-3-2-4-9(11)15(17,18)19/h2-6H,7-8H2,1H3,(H,20,25)
InChIKeyVYNPWQHDAQONEL-UHFFFAOYSA-N
XLogP2.67
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.20
LogP ≤ 52.67
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

N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-piperidin-1-ylacetamide
CID 27100580
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-[(2-benzylsulfanylacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24981104
2-[methyl-(5-nitro-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32679368
2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
4-(diethylamino)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 9431728
2-[methyl-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 119913186
2-[[2-(benzenesulfonyl)acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112779762
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide (CID 55875441) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide?
The InChIKey is VYNPWQHDAQONEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N5O4/c1-22(13(26)8-23-6-10(16)14(21-23)24(27)28)7-12(25)20-11-5-3-2-4-9(11)15(17,18)19/h2-6H,7-8H2,1H3,(H,20,25).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide has a molecular weight of 464.20 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide is sourced from PubChem (CID 55875441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).