ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate

C26H26N4O5 — CID 27276503

IUPACethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C26H26N4O5/c1-5-35-24(33)22(17(3)31)26(18(4)28-30(25(26)34)20-14-10-7-11-15-20)21-16(2)27-29(23(21)32)19-12-8-6-9-13-19/h6-15,21-22H,5H2,1-4H3/t21-,22-,26+/m1/s1
InChIKeyBETVIWZAMOLWSA-DRLORSAXSA-N
MW474.52 g/mol
LogP3.20
Rot. Bonds7

About ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate

ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate (PubChem CID 27276503) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
PubChem CID27276503
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Nameethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C26H26N4O5/c1-5-35-24(33)22(17(3)31)26(18(4)28-30(25(26)34)20-14-10-7-11-15-20)21-16(2)27-29(23(21)32)19-12-8-6-9-13-19/h6-15,21-22H,5H2,1-4H3/t21-,22-,26+/m1/s1
InChIKeyBETVIWZAMOLWSA-DRLORSAXSA-N
XLogP3.20
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate with MolForge

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Related Compounds

4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one
CID 43835440
(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
CID 124808631
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 70677471
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate (CID 27276503) is ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate is CCOC(=O)[C@@H](C(C)=O)[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
The InChIKey is BETVIWZAMOLWSA-DRLORSAXSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-5-35-24(33)22(17(3)31)26(18(4)28-30(25(26)34)20-14-10-7-11-15-20)21-16(2)27-29(23(21)32)19-12-8-6-9-13-19/h6-15,21-22H,5H2,1-4H3/t21-,22-,26+/m1/s1.
What are the key properties of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate has a molecular weight of 474.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate is sourced from PubChem (CID 27276503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).