[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C23H22FN5O5 — CID 24570961

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22FN5O5/c1-15-12-21(28(26-15)17-6-4-16(24)5-7-17)25-22(30)14-34-23(31)19-13-18(29(32)33)8-9-20(19)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,25,30)
InChIKeyPGXCNZFRSOMFNV-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.62
Rot. Bonds7

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 24570961) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID24570961
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22FN5O5/c1-15-12-21(28(26-15)17-6-4-16(24)5-7-17)25-22(30)14-34-23(31)19-13-18(29(32)33)8-9-20(19)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,25,30)
InChIKeyPGXCNZFRSOMFNV-UHFFFAOYSA-N
XLogP3.62
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate 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

[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-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methoxy]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 20906235
[2-(2-Fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1342296
(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] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3686979
[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
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 4855757
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478282

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 24570961) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is Cc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is PGXCNZFRSOMFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-15-12-21(28(26-15)17-6-4-16(24)5-7-17)25-22(30)14-34-23(31)19-13-18(29(32)33)8-9-20(19)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,25,30).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 467.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 24570961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).