[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C20H15F3N4O5 — CID 35308171

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15F3N4O5/c1-12-8-9-24-26(12)15-5-2-13(3-6-15)19(29)32-11-18(28)25-16-7-4-14(20(21,22)23)10-17(16)27(30)31/h2-10H,11H2,1H3,(H,25,28)
InChIKeyAVSGJYQIUOXDPA-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.90
Rot. Bonds6

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 35308171) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID35308171
Molecular FormulaC20H15F3N4O5
Molecular Weight448.36 g/mol
Exact Mass448.10
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15F3N4O5/c1-12-8-9-24-26(12)15-5-2-13(3-6-15)19(29)32-11-18(28)25-16-7-4-14(20(21,22)23)10-17(16)27(30)31/h2-10H,11H2,1H3,(H,25,28)
InChIKeyAVSGJYQIUOXDPA-UHFFFAOYSA-N
XLogP3.90
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
2-((3,4-Dimethylphenyl)amino)-2-oxoethyl 4-(1H-pyrazol-1-yl)benzoate
CID 7997207
[2-(2-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3588478
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3720580
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
[2-(4-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4884963
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 24816718
4-(3,5-Dimethyl-1-pyrazolyl)benzoic acid [2-(4-chloro-2-nitroanilino)-2-oxoethyl] ester
CID 4296292
Ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1290140
Ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
CID 31775289
Ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
CID 58443632
Ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
CID 67403399

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 35308171) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is AVSGJYQIUOXDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5/c1-12-8-9-24-26(12)15-5-2-13(3-6-15)19(29)32-11-18(28)25-16-7-4-14(20(21,22)23)10-17(16)27(30)31/h2-10H,11H2,1H3,(H,25,28).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 448.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 35308171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).