[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

C22H22FN5O6 — CID 24572159

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O6/c1-14-11-20(27(26-14)16-5-3-15(23)4-6-16)25-21(29)13-34-22(30)18-12-17(28(31)32)7-8-19(18)24-9-10-33-2/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,25,29)
InChIKeyNNJLJKVTXPVPNH-UHFFFAOYSA-N
MW471.45 g/mol
LogP3.08
Rot. Bonds10

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 24572159) has the molecular formula C22H22FN5O6 and a molecular weight of 471.45 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID24572159
Molecular FormulaC22H22FN5O6
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O6/c1-14-11-20(27(26-14)16-5-3-15(23)4-6-16)25-21(29)13-34-22(30)18-12-17(28(31)32)7-8-19(18)24-9-10-33-2/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,25,29)
InChIKeyNNJLJKVTXPVPNH-UHFFFAOYSA-N
XLogP3.08
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 24819816
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 155517181
[2-[(5-tert-butyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2082046
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
CID 4803443
[2-(2-Fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1342296
ethyl 3-{3-t-butyl-5-[3-(4-fluorophenyl)ureido)-1H-pyrazol-1-yl}benzoate
CID 21867343
Ethyl 3-(3-t-butyl-5-[3-(2-fluorophenyl)ureido]-1h-pyrazol-1-yl)benzoate
CID 58851754
Ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 143256345
(2-Fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate
CID 177370614
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837464
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 4801320
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 4853413

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 24572159) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C)nn1-c1ccc(F)cc1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is NNJLJKVTXPVPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O6/c1-14-11-20(27(26-14)16-5-3-15(23)4-6-16)25-21(29)13-34-22(30)18-12-17(28(31)32)7-8-19(18)24-9-10-33-2/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,25,29).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 471.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 24572159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).