disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide

C123H178FN25Na2O21 — CID 158188966

IUPACdisodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide
SMILESC.C.CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(N)ccc32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.CCC1CCN(C(=O)OC(C)(C)C)CC1.O=C1CCC1.O=[N+]([O-])c1ccc2[nH]ncc2c1.[2H]CF.[C-]#N.[C-]#[N+]C1(Cc2ccc3c(cnn3CC3CCN(C(=O)OC(C)(C)C)CC3)c2)CCC1.[H-].[H][H].[Na+].[Na+]
InChIInChI=1S/C24H32N4O2.3C18H24N4O4.C18H26N4O2.C12H23NO2.C7H5N3O2.C4H6O.CH3F.CN.2CH4.2Na.H2.H/c1-23(2,3)30-22(29)27-12-8-18(9-13-27)17-28-21-7-6-19(14-20(21)16-26-28)15-24(25-4)10-5-11-24;2*1-18(2,3)26-17(23)20-8-6-13(7-9-20)12-21-16-5-4-15(22(24)25)10-14(16)11-19-21;1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21;1-18(2,3)24-17(23)21-8-6-13(7-9-21)12-22-16-5-4-15(19)10-14(16)11-20-22;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;11-10(12)6-1-2-7-5(3-6)4-8-9-7;5-4-2-1-3-4;2*1-2;;;;;;/h6-7,14,16,18H,5,8-13,15,17H2,1-3H3;2*4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3;4-5,10-11,13H,6-9,12,19H2,1-3H3;10H,5-9H2,1-4H3;1-4H,(H,8,9);1-3H2;1H3;;2*1H4;;;1H;/q;;;;;;;;;-1;;;2*+1;;-1/i;;;;;;;;1D;;;;;;;
InChIKeyLQWZDMNZBQMAFA-GCBAUEBJSA-N
MW2408.92 g/mol
LogP20.68
Rot. Bonds17

About disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide

disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide (PubChem CID 158188966) has the molecular formula C123H178FN25Na2O21 and a molecular weight of 2408.92 g/mol. Its IUPAC name is disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide.

Molecular Properties

Compound Namedisodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide
PubChem CID158188966
Molecular FormulaC123H178FN25Na2O21
Molecular Weight2408.92 g/mol
Exact Mass2407.35
IUPAC Namedisodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide
SMILESC.C.CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(N)ccc32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.CCC1CCN(C(=O)OC(C)(C)C)CC1.O=C1CCC1.O=[N+]([O-])c1ccc2[nH]ncc2c1.[2H]CF.[C-]#N.[C-]#[N+]C1(Cc2ccc3c(cnn3CC3CCN(C(=O)OC(C)(C)C)CC3)c2)CCC1.[H-].[H][H].[Na+].[Na+]
InChIInChI=1S/C24H32N4O2.3C18H24N4O4.C18H26N4O2.C12H23NO2.C7H5N3O2.C4H6O.CH3F.CN.2CH4.2Na.H2.H/c1-23(2,3)30-22(29)27-12-8-18(9-13-27)17-28-21-7-6-19(14-20(21)16-26-28)15-24(25-4)10-5-11-24;2*1-18(2,3)26-17(23)20-8-6-13(7-9-20)12-21-16-5-4-15(22(24)25)10-14(16)11-19-21;1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21;1-18(2,3)24-17(23)21-8-6-13(7-9-21)12-22-16-5-4-15(19)10-14(16)11-20-22;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;11-10(12)6-1-2-7-5(3-6)4-8-9-7;5-4-2-1-3-4;2*1-2;;;;;;/h6-7,14,16,18H,5,8-13,15,17H2,1-3H3;2*4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3;4-5,10-11,13H,6-9,12,19H2,1-3H3;10H,5-9H2,1-4H3;1-4H,(H,8,9);1-3H2;1H3;;2*1H4;;;1H;/q;;;;;;;;;-1;;;2*+1;;-1/i;;;;;;;;1D;;;;;;;
InChIKeyLQWZDMNZBQMAFA-GCBAUEBJSA-N
XLogP20.68
TPSA538.82 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.92
LogP ≤ 520.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide with MolForge

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Related Compounds

sodium;tert-butyl 4-ethylpiperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole
CID 157148643
sodium;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;deuterio(fluoro)methane;hydride;5-nitro-1H-indazole
CID 161649611

Frequently Asked Questions

What is the IUPAC name of disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide?
The IUPAC name of disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide (CID 158188966) is disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide.
What is the SMILES notation for disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide?
The canonical SMILES for disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide is C.C.CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(N)ccc32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.CCC1CCN(C(=O)OC(C)(C)C)CC1.O=C1CCC1.O=[N+]([O-])c1ccc2[nH]ncc2c1.[2H]CF.[C-]#N.[C-]#[N+]C1(Cc2ccc3c(cnn3CC3CCN(C(=O)OC(C)(C)C)CC3)c2)CCC1.[H-].[H][H].[Na+].[Na+].
What is the InChIKey of disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide?
The InChIKey is LQWZDMNZBQMAFA-GCBAUEBJSA-N. The full InChI is InChI=1S/C24H32N4O2.3C18H24N4O4.C18H26N4O2.C12H23NO2.C7H5N3O2.C4H6O.CH3F.CN.2CH4.2Na.H2.H/c1-23(2,3)30-22(29)27-12-8-18(9-13-27)17-28-21-7-6-19(14-20(21)16-26-28)15-24(25-4)10-5-11-24;2*1-18(2,3)26-17(23)20-8-6-13(7-9-20)12-21-16-5-4-15(22(24)25)10-14(16)11-19-21;1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21;1-18(2,3)24-17(23)21-8-6-13(7-9-21)12-22-16-5-4-15(19)10-14(16)11-20-22;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;11-10(12)6-1-2-7-5(3-6)4-8-9-7;5-4-2-1-3-4;2*1-2;;;;;;/h6-7,14,16,18H,5,8-13,15,17H2,1-3H3;2*4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3;4-5,10-11,13H,6-9,12,19H2,1-3H3;10H,5-9H2,1-4H3;1-4H,(H,8,9);1-3H2;1H3;;2*1H4;;;1H;/q;;;;;;;;;-1;;;2*+1;;-1/i;;;;;;;;1D;;;;;;;.
What are the key properties of disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide?
disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide has a molecular weight of 2408.92 g/mol, XLogP of 20.68, 17 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;tert-butyl 4-[(5-aminoindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[[5-[(1-isocyanocyclobutyl)methyl]indazol-1-yl]methyl]piperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;cyclobutanone;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole;cyanide is sourced from PubChem (CID 158188966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).