[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C17H17F3N4O5 — CID 9063934

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N4O5/c1-10-15(24(27)28)11(2)23(22-10)7-12-3-5-13(6-4-12)16(26)29-8-14(25)21-9-17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,25)
InChIKeyAHDYVQDYRBLDRI-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.29
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 9063934) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID9063934
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N4O5/c1-10-15(24(27)28)11(2)23(22-10)7-12-3-5-13(6-4-12)16(26)29-8-14(25)21-9-17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,25)
InChIKeyAHDYVQDYRBLDRI-UHFFFAOYSA-N
XLogP2.29
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.29
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'}

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-({[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoic acid
CID 1258014
methyl 4-({2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71807748
[2-[[4-(Difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2520259
[2-(2-Fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1342296
Methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171121
Methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171482
3-(14-Ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 4-(difluoromethyl)benzoate
CID 156045604
[(2R)-3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)-2-methylpropyl] 4-(trifluoromethyl)benzoate
CID 156045655
[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2563864
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505986
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate
CID 7696828
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-fluorobenzoate
CID 7698538

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 9063934) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is AHDYVQDYRBLDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c1-10-15(24(27)28)11(2)23(22-10)7-12-3-5-13(6-4-12)16(26)29-8-14(25)21-9-17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 414.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 9063934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).