[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C24H24N4O7 — CID 33409127

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c1C
InChIInChI=1S/C24H24N4O7/c1-15-19(12-13-23(30)34-3)16(2)27(26-15)18-10-8-17(9-11-18)24(31)35-14-22(29)25-20-6-4-5-7-21(20)28(32)33/h4-11H,12-14H2,1-3H3,(H,25,29)
InChIKeyUYBOCPUHJNRAEF-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.30
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 33409127) has the molecular formula C24H24N4O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID33409127
Molecular FormulaC24H24N4O7
Molecular Weight480.48 g/mol
Exact Mass480.16
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c1C
InChIInChI=1S/C24H24N4O7/c1-15-19(12-13-23(30)34-3)16(2)27(26-15)18-10-8-17(9-11-18)24(31)35-14-22(29)25-20-6-4-5-7-21(20)28(32)33/h4-11H,12-14H2,1-3H3,(H,25,29)
InChIKeyUYBOCPUHJNRAEF-UHFFFAOYSA-N
XLogP3.30
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556963
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 46822230
[2-(3-fluoroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556993
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409391
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556999
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 29174647
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 33409127) is [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c1C.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is UYBOCPUHJNRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7/c1-15-19(12-13-23(30)34-3)16(2)27(26-15)18-10-8-17(9-11-18)24(31)35-14-22(29)25-20-6-4-5-7-21(20)28(32)33/h4-11H,12-14H2,1-3H3,(H,25,29).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 480.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 33409127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).