ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid

C64H76N4O11 — CID 159851370

IUPACethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)C(C)Cc1ccccc1.CC(Cc1ccccc1)C(=O)O.CC(Cc1ccccc1)c1cc(C(=O)O)n[nH]1.CCOC(=O)C(=O)CC(=O)C(C)Cc1ccccc1.CCOC(=O)c1cc(C(C)Cc2ccccc2)[nH]n1
InChIInChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)11(2)9-12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)11(2)9-12-7-5-4-6-8-12;1-9(7-10-5-3-2-4-6-10)11-8-12(13(16)17)15-14-11;1-9(10(2)12)8-11-6-4-3-5-7-11;1-8(10(11)12)7-9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)
InChIKeyNPZDMONSWWYMCN-UHFFFAOYSA-N
MW1077.33 g/mol
LogP11.75
Rot. Bonds22

About ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid

ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid (PubChem CID 159851370) has the molecular formula C64H76N4O11 and a molecular weight of 1077.33 g/mol. Its IUPAC name is ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid
PubChem CID159851370
Molecular FormulaC64H76N4O11
Molecular Weight1077.33 g/mol
Exact Mass1076.55
IUPAC Nameethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)C(C)Cc1ccccc1.CC(Cc1ccccc1)C(=O)O.CC(Cc1ccccc1)c1cc(C(=O)O)n[nH]1.CCOC(=O)C(=O)CC(=O)C(C)Cc1ccccc1.CCOC(=O)c1cc(C(C)Cc2ccccc2)[nH]n1
InChIInChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)11(2)9-12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)11(2)9-12-7-5-4-6-8-12;1-9(7-10-5-3-2-4-6-10)11-8-12(13(16)17)15-14-11;1-9(10(2)12)8-11-6-4-3-5-7-11;1-8(10(11)12)7-9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)
InChIKeyNPZDMONSWWYMCN-UHFFFAOYSA-N
XLogP11.75
TPSA235.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.33
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid 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

ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate
CID 157184900
(4-butyl-2-methyl-3-phenyl-1H-pyrazol-2-ium-5-yl)methanol;bis((4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol);ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylhexan-1-one
CID 157261879
lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate
CID 157400484
ethyl 5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxylate;5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxylic acid;methane
CID 157556067
ethyl 6-methyl-2,4-dioxoheptanoate;ethyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate;4-methylpentan-2-one;5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
CID 157558272
4-(4-chlorophenyl)butan-2-one;5-[2-(4-chlorophenyl)ethyl]-1H-pyrazole-3-carboxylic acid;3-(4-chlorophenyl)propanoic acid;ethyl 6-(4-chlorophenyl)-2,4-dioxohexanoate;ethyl 5-[2-(4-chlorophenyl)ethyl]-1H-pyrazole-3-carboxylate
CID 157688901
ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 157817177
6-[2-(3,5-difluorophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione;[3-[2-(3,5-difluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl] 5-(2-phenylethyl)-1H-pyrazole-3-carboxylate;5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
CID 157850736
ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid
CID 158541389
ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid
CID 159015572
ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid
CID 159015573
1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate
CID 159372580

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid (CID 159851370) is ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid is CC(=O)C(C)Cc1ccccc1.CC(Cc1ccccc1)C(=O)O.CC(Cc1ccccc1)c1cc(C(=O)O)n[nH]1.CCOC(=O)C(=O)CC(=O)C(C)Cc1ccccc1.CCOC(=O)c1cc(C(C)Cc2ccccc2)[nH]n1.
What is the InChIKey of ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is NPZDMONSWWYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)11(2)9-12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)11(2)9-12-7-5-4-6-8-12;1-9(7-10-5-3-2-4-6-10)11-8-12(13(16)17)15-14-11;1-9(10(2)12)8-11-6-4-3-5-7-11;1-8(10(11)12)7-9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12).
What are the key properties of ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid?
ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 1077.33 g/mol, XLogP of 11.75, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159851370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).