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

C83H98LiN9O10 — CID 160968942

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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.CCOC(=O)C(=O)[C-](C)C(=O)c1ccccc1.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.C13H14N2O2.C13H13O4.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;1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-3-17-13(16)12(15)9(2)11(14)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);4-8H,3H2,1-2H3,(H,14,15);4-8H,3H2,1-2H3;3-7H,2H2,1H3;/q;;;-1;;+1
InChIKeyHSGNZWXLMFHRRP-UHFFFAOYSA-N
MW1388.69 g/mol
LogP11.41
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 3-methyl-2,4-dioxo-4-phenylbutanoate;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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one (PubChem CID 160968942) has the molecular formula C83H98LiN9O10 and a molecular weight of 1388.69 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 3-methyl-2,4-dioxo-4-phenylbutanoate;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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
PubChem CID160968942
Molecular FormulaC83H98LiN9O10
Molecular Weight1388.69 g/mol
Exact Mass1387.76
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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.CCOC(=O)C(=O)[C-](C)C(=O)c1ccccc1.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.C13H14N2O2.C13H13O4.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;1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-3-17-13(16)12(15)9(2)11(14)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);4-8H,3H2,1-2H3,(H,14,15);4-8H,3H2,1-2H3;3-7H,2H2,1H3;/q;;;-1;;+1
InChIKeyHSGNZWXLMFHRRP-UHFFFAOYSA-N
XLogP11.41
TPSA249.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.69
LogP ≤ 511.41
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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one with MolForge

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Related Compounds

(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
(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;deuterio(fluoro)methane;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylhexan-1-one
CID 157950384
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
(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride
CID 158442381
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;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane
CID 158607039
ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid
CID 159040192
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
sodium;N-(1-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxylate;1-phenylpropan-1-one
CID 159420704
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
sodium;N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(5-chloropentyl)-5-phenylpyrazole-3-carboxylate;1-phenylethanone
CID 161131112
sodium;N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(5-chloropentyl)-5-phenylpyrazole-3-carboxylate;1-phenylpropan-1-one
CID 161832508

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 3-methyl-2,4-dioxo-4-phenylbutanoate;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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one (CID 160968942) 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 3-methyl-2,4-dioxo-4-phenylbutanoate;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 3-methyl-2,4-dioxo-4-phenylbutanoate;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 3-methyl-2,4-dioxo-4-phenylbutanoate;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)c1ccccc1.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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one?
The InChIKey is HSGNZWXLMFHRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.C21H25N3O.C13H14N2O2.C13H13O4.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;1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-3-17-13(16)12(15)9(2)11(14)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);4-8H,3H2,1-2H3,(H,14,15);4-8H,3H2,1-2H3;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 3-methyl-2,4-dioxo-4-phenylbutanoate;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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one has a molecular weight of 1388.69 g/mol, XLogP of 11.41, 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 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one is sourced from PubChem (CID 160968942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).