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

C62H72Cl2N5NaO8 — CID 161131112

IUPACsodium;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
SMILESCC(=O)c1ccccc1.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(CCCCCCl)n1.O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)n(CCCCCCl)n1.[Na+]
InChIInChI=1S/C25H32ClN3O.C17H21ClN2O2.C12H12O4.C8H8O.Na/c26-9-5-2-6-10-29-23(21-7-3-1-4-8-21)14-22(28-29)24(30)27-25-15-18-11-19(16-25)13-20(12-18)17-25;1-2-22-17(21)15-13-16(14-9-5-3-6-10-14)20(19-15)12-8-4-7-11-18;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-7(9)8-5-3-2-4-6-8;/h1,3-4,7-8,14,18-20H,2,5-6,9-13,15-17H2,(H,27,30);3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3;3-8,13H,2H2,1H3;2-6H,1H3;/q;;;;+1/p-1/b;;10-8-;;
InChIKeyFFCYMHORPABAHL-MVJHBWOQSA-M
MW1109.18 g/mol
LogP9.21
Rot. Bonds21

About 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

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 (PubChem CID 161131112) has the molecular formula C62H72Cl2N5NaO8 and a molecular weight of 1109.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID161131112
Molecular FormulaC62H72Cl2N5NaO8
Molecular Weight1109.18 g/mol
Exact Mass1107.47
IUPAC Namesodium;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
SMILESCC(=O)c1ccccc1.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(CCCCCCl)n1.O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)n(CCCCCCl)n1.[Na+]
InChIInChI=1S/C25H32ClN3O.C17H21ClN2O2.C12H12O4.C8H8O.Na/c26-9-5-2-6-10-29-23(21-7-3-1-4-8-21)14-22(28-29)24(30)27-25-15-18-11-19(16-25)13-20(12-18)17-25;1-2-22-17(21)15-13-16(14-9-5-3-6-10-14)20(19-15)12-8-4-7-11-18;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-7(9)8-5-3-2-4-6-8;/h1,3-4,7-8,14,18-20H,2,5-6,9-13,15-17H2,(H,27,30);3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3;3-8,13H,2H2,1H3;2-6H,1H3;/q;;;;+1/p-1/b;;10-8-;;
InChIKeyFFCYMHORPABAHL-MVJHBWOQSA-M
XLogP9.21
TPSA174.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.18
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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

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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccccc1.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(CCCCCCl)n1.O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)n(CCCCCCl)n1.[Na+].
What is the InChIKey of 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?
The InChIKey is FFCYMHORPABAHL-MVJHBWOQSA-M. The full InChI is InChI=1S/C25H32ClN3O.C17H21ClN2O2.C12H12O4.C8H8O.Na/c26-9-5-2-6-10-29-23(21-7-3-1-4-8-21)14-22(28-29)24(30)27-25-15-18-11-19(16-25)13-20(12-18)17-25;1-2-22-17(21)15-13-16(14-9-5-3-6-10-14)20(19-15)12-8-4-7-11-18;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-7(9)8-5-3-2-4-6-8;/h1,3-4,7-8,14,18-20H,2,5-6,9-13,15-17H2,(H,27,30);3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3;3-8,13H,2H2,1H3;2-6H,1H3;/q;;;;+1/p-1/b;;10-8-;;.
What are the key properties of 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?
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 has a molecular weight of 1109.18 g/mol, XLogP of 9.21, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161131112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).