sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane

C99H106AlCl5F17I5N21NaO9 — CID 158355965

IUPACsodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)Nc1cnn(-c2cccc(F)c2)c1I.CCCC(C(=O)Cc1cnn(-c2cccc(F)c2)c1I)n1nc(C(F)(F)F)c(Cl)c1C.CCl.C[Al](C)C.Cc1c(Cl)c(C(F)(F)F)nn1C(CCO)C(=O)Cc1cnn(-c2cccc(F)c2)c1I.Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3cccc(F)c3)c2I)C1=O.Cc1c(Cl)c(C(F)(F)F)nn1C1CCOC1=O.Nc1cnn(-c2cccc(F)c2)c1I.[H-].[Na+]
InChIInChI=1S/C20H18ClF4IN4O.C19H16ClF4IN4O2.C18H13ClF4IN5O.C14H15FIN3O2.C9H8ClF3N2O2.C9H7FIN3.C4H8O.CH3Cl.2CH4.3CH3.Al.Na.H/c1-3-5-15(29-11(2)17(21)18(28-29)20(23,24)25)16(31)8-12-10-27-30(19(12)26)14-7-4-6-13(22)9-14;1-10-16(20)17(19(22,23)24)27-28(10)14(5-6-30)15(31)7-11-9-26-29(18(11)25)13-4-2-3-12(21)8-13;1-9-14(19)15(18(21,22)23)26-28(9)12-5-6-27(17(12)30)13-8-25-29(16(13)24)11-4-2-3-10(20)7-11;1-14(2,3)21-13(20)18-11-8-17-19(12(11)16)10-6-4-5-9(15)7-10;1-4-6(10)7(9(11,12)13)14-15(4)5-2-3-17-8(5)16;10-6-2-1-3-7(4-6)14-9(11)8(12)5-13-14;1-2-4-5-3-1;1-2;;;;;;;;/h4,6-7,9-10,15H,3,5,8H2,1-2H3;2-4,8-9,14,30H,5-7H2,1H3;2-4,7-8,12H,5-6H2,1H3;4-8H,1-3H3,(H,18,20);5H,2-3H2,1H3;1-5H,12H2;1-4H2;1H3;2*1H4;3*1H3;;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyMINLLCRBEFHWCS-UHFFFAOYSA-N
MW2918.80 g/mol
LogP25.17
Rot. Bonds21

About sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane

sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane (PubChem CID 158355965) has the molecular formula C99H106AlCl5F17I5N21NaO9 and a molecular weight of 2918.80 g/mol. Its IUPAC name is sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane.

Molecular Properties

Compound Namesodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane
PubChem CID158355965
Molecular FormulaC99H106AlCl5F17I5N21NaO9
Molecular Weight2918.80 g/mol
Exact Mass2915.16
IUPAC Namesodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)Nc1cnn(-c2cccc(F)c2)c1I.CCCC(C(=O)Cc1cnn(-c2cccc(F)c2)c1I)n1nc(C(F)(F)F)c(Cl)c1C.CCl.C[Al](C)C.Cc1c(Cl)c(C(F)(F)F)nn1C(CCO)C(=O)Cc1cnn(-c2cccc(F)c2)c1I.Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3cccc(F)c3)c2I)C1=O.Cc1c(Cl)c(C(F)(F)F)nn1C1CCOC1=O.Nc1cnn(-c2cccc(F)c2)c1I.[H-].[Na+]
InChIInChI=1S/C20H18ClF4IN4O.C19H16ClF4IN4O2.C18H13ClF4IN5O.C14H15FIN3O2.C9H8ClF3N2O2.C9H7FIN3.C4H8O.CH3Cl.2CH4.3CH3.Al.Na.H/c1-3-5-15(29-11(2)17(21)18(28-29)20(23,24)25)16(31)8-12-10-27-30(19(12)26)14-7-4-6-13(22)9-14;1-10-16(20)17(19(22,23)24)27-28(10)14(5-6-30)15(31)7-11-9-26-29(18(11)25)13-4-2-3-12(21)8-13;1-9-14(19)15(18(21,22)23)26-28(9)12-5-6-27(17(12)30)13-8-25-29(16(13)24)11-4-2-3-10(20)7-11;1-14(2,3)21-13(20)18-11-8-17-19(12(11)16)10-6-4-5-9(15)7-10;1-4-6(10)7(9(11,12)13)14-15(4)5-2-3-17-8(5)16;10-6-2-1-3-7(4-6)14-9(11)8(12)5-13-14;1-2-4-5-3-1;1-2;;;;;;;;/h4,6-7,9-10,15H,3,5,8H2,1-2H3;2-4,8-9,14,30H,5-7H2,1H3;2-4,7-8,12H,5-6H2,1H3;4-8H,1-3H3,(H,18,20);5H,2-3H2,1H3;1-5H,12H2;1-4H2;1H3;2*1H4;3*1H3;;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyMINLLCRBEFHWCS-UHFFFAOYSA-N
XLogP25.17
TPSA334.94 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002918.80
LogP ≤ 525.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane?
The IUPAC name of sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane (CID 158355965) is sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane.
What is the SMILES notation for sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane?
The canonical SMILES for sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane is C.C.C1CCOC1.CC(C)(C)OC(=O)Nc1cnn(-c2cccc(F)c2)c1I.CCCC(C(=O)Cc1cnn(-c2cccc(F)c2)c1I)n1nc(C(F)(F)F)c(Cl)c1C.CCl.C[Al](C)C.Cc1c(Cl)c(C(F)(F)F)nn1C(CCO)C(=O)Cc1cnn(-c2cccc(F)c2)c1I.Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3cccc(F)c3)c2I)C1=O.Cc1c(Cl)c(C(F)(F)F)nn1C1CCOC1=O.Nc1cnn(-c2cccc(F)c2)c1I.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane?
The InChIKey is MINLLCRBEFHWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4IN4O.C19H16ClF4IN4O2.C18H13ClF4IN5O.C14H15FIN3O2.C9H8ClF3N2O2.C9H7FIN3.C4H8O.CH3Cl.2CH4.3CH3.Al.Na.H/c1-3-5-15(29-11(2)17(21)18(28-29)20(23,24)25)16(31)8-12-10-27-30(19(12)26)14-7-4-6-13(22)9-14;1-10-16(20)17(19(22,23)24)27-28(10)14(5-6-30)15(31)7-11-9-26-29(18(11)25)13-4-2-3-12(21)8-13;1-9-14(19)15(18(21,22)23)26-28(9)12-5-6-27(17(12)30)13-8-25-29(16(13)24)11-4-2-3-10(20)7-11;1-14(2,3)21-13(20)18-11-8-17-19(12(11)16)10-6-4-5-9(15)7-10;1-4-6(10)7(9(11,12)13)14-15(4)5-2-3-17-8(5)16;10-6-2-1-3-7(4-6)14-9(11)8(12)5-13-14;1-2-4-5-3-1;1-2;;;;;;;;/h4,6-7,9-10,15H,3,5,8H2,1-2H3;2-4,8-9,14,30H,5-7H2,1H3;2-4,7-8,12H,5-6H2,1H3;4-8H,1-3H3,(H,18,20);5H,2-3H2,1H3;1-5H,12H2;1-4H2;1H3;2*1H4;3*1H3;;;/q;;;;;;;;;;;;;;+1;-1.
What are the key properties of sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane?
sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane has a molecular weight of 2918.80 g/mol, XLogP of 25.17, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]carbamate;chloromethane;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]-5-hydroxypentan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(3-fluorophenyl)-5-iodopyrazol-4-amine;hydride;methane;oxolane;trimethylalumane is sourced from PubChem (CID 158355965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).