[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

C21H16ClF3N4O5 — CID 2901022

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H16ClF3N4O5/c1-12-8-18(29(32)33)27-28(12)10-13-2-4-14(5-3-13)20(31)34-11-19(30)26-17-9-15(21(23,24)25)6-7-16(17)22/h2-9H,10-11H2,1H3,(H,26,30)
InChIKeyOOQVMCXPTXVCHZ-UHFFFAOYSA-N
MW496.83 g/mol
LogP4.62
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 2901022) has the molecular formula C21H16ClF3N4O5 and a molecular weight of 496.83 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID2901022
Molecular FormulaC21H16ClF3N4O5
Molecular Weight496.83 g/mol
Exact Mass496.08
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H16ClF3N4O5/c1-12-8-18(29(32)33)27-28(12)10-13-2-4-14(5-3-13)20(31)34-11-19(30)26-17-9-15(21(23,24)25)6-7-16(17)22/h2-9H,10-11H2,1H3,(H,26,30)
InChIKeyOOQVMCXPTXVCHZ-UHFFFAOYSA-N
XLogP4.62
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.83
LogP ≤ 54.62
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-(2-Fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1342296
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386976
2-[5-[(4-Chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 3916602
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7695883
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764813
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764815
[(2R)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764817
[(2R)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764819
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764820
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764821
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764823
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 7834673

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (CID 2901022) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is OOQVMCXPTXVCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O5/c1-12-8-18(29(32)33)27-28(12)10-13-2-4-14(5-3-13)20(31)34-11-19(30)26-17-9-15(21(23,24)25)6-7-16(17)22/h2-9H,10-11H2,1H3,(H,26,30).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 496.83 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 2901022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).