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

C65H78Cl2N5NaO8 — CID 159420704

IUPACsodium;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
SMILESCCC(=O)c1ccccc1.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1nn(CCCCCCl)c(-c2ccccc2)c1C.Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCCl)c1-c1ccccc1.[Na+]
InChIInChI=1S/C26H34ClN3O.C18H23ClN2O2.C12H12O4.C9H10O.Na/c1-18-23(25(31)28-26-15-19-12-20(16-26)14-21(13-19)17-26)29-30(11-7-3-6-10-27)24(18)22-8-4-2-5-9-22;1-3-23-18(22)16-14(2)17(15-10-6-4-7-11-15)21(20-16)13-9-5-8-12-19;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-2-9(10)8-6-4-3-5-7-8;/h2,4-5,8-9,19-21H,3,6-7,10-17H2,1H3,(H,28,31);4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3;3-8,13H,2H2,1H3;3-7H,2H2,1H3;/q;;;;+1/p-1/b;;10-8-;;
InChIKeyYBECNFSXNJTDPO-MVJHBWOQSA-M
MW1151.26 g/mol
LogP10.21
Rot. Bonds22

About 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

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 (PubChem CID 159420704) has the molecular formula C65H78Cl2N5NaO8 and a molecular weight of 1151.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID159420704
Molecular FormulaC65H78Cl2N5NaO8
Molecular Weight1151.26 g/mol
Exact Mass1149.51
IUPAC Namesodium;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
SMILESCCC(=O)c1ccccc1.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1nn(CCCCCCl)c(-c2ccccc2)c1C.Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCCl)c1-c1ccccc1.[Na+]
InChIInChI=1S/C26H34ClN3O.C18H23ClN2O2.C12H12O4.C9H10O.Na/c1-18-23(25(31)28-26-15-19-12-20(16-26)14-21(13-19)17-26)29-30(11-7-3-6-10-27)24(18)22-8-4-2-5-9-22;1-3-23-18(22)16-14(2)17(15-10-6-4-7-11-15)21(20-16)13-9-5-8-12-19;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-2-9(10)8-6-4-3-5-7-8;/h2,4-5,8-9,19-21H,3,6-7,10-17H2,1H3,(H,28,31);4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3;3-8,13H,2H2,1H3;3-7H,2H2,1H3;/q;;;;+1/p-1/b;;10-8-;;
InChIKeyYBECNFSXNJTDPO-MVJHBWOQSA-M
XLogP10.21
TPSA174.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.26
LogP ≤ 510.21
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)-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 with MolForge

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Related Compounds

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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1ccccc1.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1nn(CCCCCCl)c(-c2ccccc2)c1C.Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCCl)c1-c1ccccc1.[Na+].
What is the InChIKey of 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?
The InChIKey is YBECNFSXNJTDPO-MVJHBWOQSA-M. The full InChI is InChI=1S/C26H34ClN3O.C18H23ClN2O2.C12H12O4.C9H10O.Na/c1-18-23(25(31)28-26-15-19-12-20(16-26)14-21(13-19)17-26)29-30(11-7-3-6-10-27)24(18)22-8-4-2-5-9-22;1-3-23-18(22)16-14(2)17(15-10-6-4-7-11-15)21(20-16)13-9-5-8-12-19;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-2-9(10)8-6-4-3-5-7-8;/h2,4-5,8-9,19-21H,3,6-7,10-17H2,1H3,(H,28,31);4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3;3-8,13H,2H2,1H3;3-7H,2H2,1H3;/q;;;;+1/p-1/b;;10-8-;;.
What are the key properties of 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?
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 has a molecular weight of 1151.26 g/mol, XLogP of 10.21, 22 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)-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 is sourced from PubChem (CID 159420704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).