[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate

C24H23N3O3 — CID 8022152

IUPAC[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
SMILESCC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-15(2)27-21(12-13-25-27)26-23(28)16(3)30-24(29)22-19-10-6-4-8-17(19)14-18-9-5-7-11-20(18)22/h4-16H,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyRFHQMJIWCSLHAL-MRXNPFEDSA-N
MW401.47 g/mol
LogP4.95
Rot. Bonds5

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate (PubChem CID 8022152) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
PubChem CID8022152
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
SMILESCC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-15(2)27-21(12-13-25-27)26-23(28)16(3)30-24(29)22-19-10-6-4-8-17(19)14-18-9-5-7-11-20(18)22/h4-16H,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyRFHQMJIWCSLHAL-MRXNPFEDSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508432
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1H-indole-3-carboxylate
CID 8607519
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-phenoxybenzoate
CID 7838028
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575895
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761815

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate (CID 8022152) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate is CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate?
The InChIKey is RFHQMJIWCSLHAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-15(2)27-21(12-13-25-27)26-23(28)16(3)30-24(29)22-19-10-6-4-8-17(19)14-18-9-5-7-11-20(18)22/h4-16H,1-3H3,(H,26,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate?
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 8022152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).