lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one

C83H97BrLiN9O10 — CID 158203512

IUPAClithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.CCOC(=O)C(=O)[C-](C)C(=O)c1ccc(Br)cc1.CCOC(=O)c1[nH]nc(-c2ccccc2)c1C.Cc1c(-c2ccccc2)n[nH]c1C(=O)NC12CC3CC(CC(C3)C1)C2.Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCN2CCOCC2)c1-c1ccccc1.[Li+]
InChIInChI=1S/C27H36N4O2.C21H25N3O.C13H12BrO4.C13H14N2O2.C9H10O.Li/c1-19-24(26(32)28-27-16-20-13-21(17-27)15-22(14-20)18-27)29-31(8-7-30-9-11-33-12-10-30)25(19)23-5-3-2-4-6-23;1-13-18(17-5-3-2-4-6-17)23-24-19(13)20(25)22-21-10-14-7-15(11-21)9-16(8-14)12-21;1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9;1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-2-9(10)8-6-4-3-5-7-8;/h2-6,20-22H,7-18H2,1H3,(H,28,32);2-6,14-16H,7-12H2,1H3,(H,22,25)(H,23,24);4-7H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,14,15);3-7H,2H2,1H3;/q;;-1;;;+1
InChIKeyNVHWQCVVBHVTTD-UHFFFAOYSA-N
MW1467.59 g/mol
LogP12.18
Rot. Bonds19

About lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one

lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one (PubChem CID 158203512) has the molecular formula C83H97BrLiN9O10 and a molecular weight of 1467.59 g/mol. Its IUPAC name is lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one.

Molecular Properties

Compound Namelithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
PubChem CID158203512
Molecular FormulaC83H97BrLiN9O10
Molecular Weight1467.59 g/mol
Exact Mass1465.67
IUPAC Namelithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.CCOC(=O)C(=O)[C-](C)C(=O)c1ccc(Br)cc1.CCOC(=O)c1[nH]nc(-c2ccccc2)c1C.Cc1c(-c2ccccc2)n[nH]c1C(=O)NC12CC3CC(CC(C3)C1)C2.Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCN2CCOCC2)c1-c1ccccc1.[Li+]
InChIInChI=1S/C27H36N4O2.C21H25N3O.C13H12BrO4.C13H14N2O2.C9H10O.Li/c1-19-24(26(32)28-27-16-20-13-21(17-27)15-22(14-20)18-27)29-31(8-7-30-9-11-33-12-10-30)25(19)23-5-3-2-4-6-23;1-13-18(17-5-3-2-4-6-17)23-24-19(13)20(25)22-21-10-14-7-15(11-21)9-16(8-14)12-21;1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9;1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-2-9(10)8-6-4-3-5-7-8;/h2-6,20-22H,7-18H2,1H3,(H,28,32);2-6,14-16H,7-12H2,1H3,(H,22,25)(H,23,24);4-7H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,14,15);3-7H,2H2,1H3;/q;;-1;;;+1
InChIKeyNVHWQCVVBHVTTD-UHFFFAOYSA-N
XLogP12.18
TPSA249.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.59
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one with MolForge

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Related Compounds

Magnesium;1-(4-bromophenyl)ethanone;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;methane;methanol;2-methylpropylhydrazine;bromide;hydrochloride
CID 158633338
ethyl 4-(3-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate;ethyl 3-(3-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;1-(3-fluorophenyl)ethanone
CID 159370568
lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
CID 160968942
ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone
CID 160997789
1-(4-Bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine
CID 164967394

Frequently Asked Questions

What is the IUPAC name of lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one?
The IUPAC name of lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one (CID 158203512) is lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one.
What is the SMILES notation for lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one?
The canonical SMILES for lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one is CCC(=O)c1ccccc1.CCOC(=O)C(=O)[C-](C)C(=O)c1ccc(Br)cc1.CCOC(=O)c1[nH]nc(-c2ccccc2)c1C.Cc1c(-c2ccccc2)n[nH]c1C(=O)NC12CC3CC(CC(C3)C1)C2.Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCN2CCOCC2)c1-c1ccccc1.[Li+].
What is the InChIKey of lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one?
The InChIKey is NVHWQCVVBHVTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.C21H25N3O.C13H12BrO4.C13H14N2O2.C9H10O.Li/c1-19-24(26(32)28-27-16-20-13-21(17-27)15-22(14-20)18-27)29-31(8-7-30-9-11-33-12-10-30)25(19)23-5-3-2-4-6-23;1-13-18(17-5-3-2-4-6-17)23-24-19(13)20(25)22-21-10-14-7-15(11-21)9-16(8-14)12-21;1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9;1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-2-9(10)8-6-4-3-5-7-8;/h2-6,20-22H,7-18H2,1H3,(H,28,32);2-6,14-16H,7-12H2,1H3,(H,22,25)(H,23,24);4-7H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,14,15);3-7H,2H2,1H3;/q;;-1;;;+1.
What are the key properties of lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one?
lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one has a molecular weight of 1467.59 g/mol, XLogP of 12.18, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one is sourced from PubChem (CID 158203512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).