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

C75H110FN16NaO16 — CID 157148643

IUPACsodium;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
SMILESC.CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)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=[N+]([O-])c1ccc2[nH]ncc2c1.[2H]CF.[H-].[H][H].[Na+]
InChIInChI=1S/3C18H24N4O4.C12H23NO2.C7H5N3O2.CH3F.CH4.Na.H2.H/c2*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;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-2;;;;/h2*4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3;10H,5-9H2,1-4H3;1-4H,(H,8,9);1H3;1H4;;1H;/q;;;;;;;+1;;-1/i;;;;;1D;;;;
InChIKeyIBWQCWKWLQGICF-GOOKBYQXSA-N
MW1534.80 g/mol
LogP13.87
Rot. Bonds11

About 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

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 (PubChem CID 157148643) has the molecular formula C75H110FN16NaO16 and a molecular weight of 1534.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID157148643
Molecular FormulaC75H110FN16NaO16
Molecular Weight1534.80 g/mol
Exact Mass1533.82
IUPAC Namesodium;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
SMILESC.CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)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=[N+]([O-])c1ccc2[nH]ncc2c1.[2H]CF.[H-].[H][H].[Na+]
InChIInChI=1S/3C18H24N4O4.C12H23NO2.C7H5N3O2.CH3F.CH4.Na.H2.H/c2*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;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-2;;;;/h2*4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3;10H,5-9H2,1-4H3;1-4H,(H,8,9);1H3;1H4;;1H;/q;;;;;;;+1;;-1/i;;;;;1D;;;;
InChIKeyIBWQCWKWLQGICF-GOOKBYQXSA-N
XLogP13.87
TPSA372.86 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.80
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
CID 91545154
Tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
CID 157466030
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
lithium;dipotassium;sodium;tert-butyl 4-[2-(5-aminoindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-[2-(5-azidoindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-[2-(5-nitroindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydride;methanol;methyl 2-bromoacetate;methyl 2-(5-nitroindazol-1-yl)acetate;5-nitro-1H-indazole;2-(5-nitroindazol-1-yl)acetic acid;oxido formate;azide;hydroxide
CID 158424851
lithium;dipotassium;sodium;tert-butyl 4-[2-(5-aminoindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-[2-(5-azidoindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-[2-(5-nitroindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydride;methane;methanol;methyl 2-bromoacetate;methyl 2-(5-nitroindazol-1-yl)acetate;5-nitro-1H-indazole;2-(5-nitroindazol-1-yl)acetic acid;oxido formate;azide;hydroxide
CID 158493174
tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole
CID 158899197
tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole
CID 159567006
Tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
CID 159579307
lithium;dipotassium;sodium;tert-butyl 4-[2-(5-aminoindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-[2-(5-azidoindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-[2-(5-nitroindazol-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydride;methane;methanol;methyl 2-bromoacetate;methyl 2-(5-nitroindazol-1-yl)acetate;5-nitro-1H-indazole;2-(5-nitroindazol-1-yl)acetic acid;oxido formate;azide;hydroxide
CID 159605572
Tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;1-methyl-5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-ylindazole
CID 159930828
tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 3-(1H-pyrazol-5-yl)piperidine-1-carboxylate;2-ethyl-N-methylcyclohexan-1-amine;5-iodo-1-methyl-3-pyridin-4-ylindazole
CID 160175853
tert-butyl 3-[1-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate;5-(3-piperidin-3-ylpyrazol-1-yl)-3-pyridin-4-yl-1H-indazole
CID 160620161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)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=[N+]([O-])c1ccc2[nH]ncc2c1.[2H]CF.[H-].[H][H].[Na+].
What is the InChIKey of 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?
The InChIKey is IBWQCWKWLQGICF-GOOKBYQXSA-N. The full InChI is InChI=1S/3C18H24N4O4.C12H23NO2.C7H5N3O2.CH3F.CH4.Na.H2.H/c2*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;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-2;;;;/h2*4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3;10H,5-9H2,1-4H3;1-4H,(H,8,9);1H3;1H4;;1H;/q;;;;;;;+1;;-1/i;;;;;1D;;;;.
What are the key properties of 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?
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 has a molecular weight of 1534.80 g/mol, XLogP of 13.87, 11 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157148643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).