tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate

C23H27N5O4 — CID 91105194

IUPACtert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc([N+](=O)[O-])cc4)C3)ccc21
InChIInChI=1S/C23H27N5O4/c1-23(2,3)32-22(29)27-21-11-6-17(13-16(21)14-24-27)25-18-5-4-12-26(15-18)19-7-9-20(10-8-19)28(30)31/h6-11,13-14,18,25H,4-5,12,15H2,1-3H3
InChIKeyUOOPOCXSDZLBQY-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate (PubChem CID 91105194) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate
PubChem CID91105194
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nametert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc([N+](=O)[O-])cc4)C3)ccc21
InChIInChI=1S/C23H27N5O4/c1-23(2,3)32-22(29)27-21-11-6-17(13-16(21)14-24-27)25-18-5-4-12-26(15-18)19-7-9-20(10-8-19)28(30)31/h6-11,13-14,18,25H,4-5,12,15H2,1-3H3
InChIKeyUOOPOCXSDZLBQY-UHFFFAOYSA-N
XLogP4.81
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-nitrobenzyl)-3-piperidyl]-N-(1H-5-indazolyl)amine
CID 21098512
N-(1-(4-nitrobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098530
tert-butyl (3-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25008847
N-[1-(2-fluoro-4-nitro-phenyl)-3-piperidyl]-1H-indazol-5-amine
CID 15980219
tert-butyl (4-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25009018
tert-butyl 4-nitro-1H-indazole-1-carboxylate
CID 59233580
ethyl 4-[(1H-indazol-1-ylacetyl)amino]piperidine-1-carboxylate
CID 3236312
N-(1-benzyl-3-piperidyl)-N-(1-methyl-5-indazolyl)amine
CID 44421900
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934918
2-(5-nitroindazol-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 46934924
2-(5-nitroindazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 46935055
N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46935058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate (CID 91105194) is tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc([N+](=O)[O-])cc4)C3)ccc21.
What is the InChIKey of tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate?
The InChIKey is UOOPOCXSDZLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-23(2,3)32-22(29)27-21-11-6-17(13-16(21)14-24-27)25-18-5-4-12-26(15-18)19-7-9-20(10-8-19)28(30)31/h6-11,13-14,18,25H,4-5,12,15H2,1-3H3.
What are the key properties of tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 91105194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).