[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

C28H21N3O5 — CID 46687766

IUPAC[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(Cn2cccn2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H21N3O5/c1-17(36-28(35)19-12-10-18(11-13-19)16-31-15-5-14-29-31)27(34)30-23-9-4-8-22-24(23)26(33)21-7-3-2-6-20(21)25(22)32/h2-15,17H,16H2,1H3,(H,30,34)
InChIKeyUSCSQXMCRHFUAB-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.89
Rot. Bonds6

About [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 46687766) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID46687766
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(Cn2cccn2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H21N3O5/c1-17(36-28(35)19-12-10-18(11-13-19)16-31-15-5-14-29-31)27(34)30-23-9-4-8-22-24(23)26(33)21-7-3-2-6-20(21)25(22)32/h2-15,17H,16H2,1H3,(H,30,34)
InChIKeyUSCSQXMCRHFUAB-UHFFFAOYSA-N
XLogP3.89
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55373850
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 55503441
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55643882
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568043
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646692
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644643
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626793
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (CID 46687766) is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is CC(OC(=O)c1ccc(Cn2cccn2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is USCSQXMCRHFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-17(36-28(35)19-12-10-18(11-13-19)16-31-15-5-14-29-31)27(34)30-23-9-4-8-22-24(23)26(33)21-7-3-2-6-20(21)25(22)32/h2-15,17H,16H2,1H3,(H,30,34).
What are the key properties of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 479.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 46687766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).