[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C21H19ClN4O6 — CID 16958926

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19ClN4O6/c1-12-18(20(28)25(24(12)3)15-7-5-4-6-8-15)23-19(27)13(2)32-21(29)16-10-9-14(22)11-17(16)26(30)31/h4-11,13H,1-3H3,(H,23,27)
InChIKeyOWOKFBWNBBFPEM-UHFFFAOYSA-N
MW458.86 g/mol
LogP3.23
Rot. Bonds6

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 16958926) has the molecular formula C21H19ClN4O6 and a molecular weight of 458.86 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID16958926
Molecular FormulaC21H19ClN4O6
Molecular Weight458.86 g/mol
Exact Mass458.10
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19ClN4O6/c1-12-18(20(28)25(24(12)3)15-7-5-4-6-8-15)23-19(27)13(2)32-21(29)16-10-9-14(22)11-17(16)26(30)31/h4-11,13H,1-3H3,(H,23,27)
InChIKeyOWOKFBWNBBFPEM-UHFFFAOYSA-N
XLogP3.23
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate 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

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23737273
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 40942538
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989
(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1291904
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 41096022
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25047193
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 16958926) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is Cc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is OWOKFBWNBBFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6/c1-12-18(20(28)25(24(12)3)15-7-5-4-6-8-15)23-19(27)13(2)32-21(29)16-10-9-14(22)11-17(16)26(30)31/h4-11,13H,1-3H3,(H,23,27).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 458.86 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16958926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).