tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole

C31H33N9O8 — CID 159567006

IUPACtert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole
SMILESCC(C)(C)OC(=O)n1ncc2cc(N)ccc21.CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIInChI=1S/C12H13N3O4.C12H15N3O2.C7H5N3O2/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h4-7H,1-3H3;4-7H,13H2,1-3H3;1-4H,(H,8,9)
InChIKeyMHIFPAAEBYDJFQ-UHFFFAOYSA-N
MW659.66 g/mol
LogP6.60
Rot. Bonds2

About tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole

tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole (PubChem CID 159567006) has the molecular formula C31H33N9O8 and a molecular weight of 659.66 g/mol. Its IUPAC name is tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole.

Molecular Properties

Compound Nametert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole
PubChem CID159567006
Molecular FormulaC31H33N9O8
Molecular Weight659.66 g/mol
Exact Mass659.25
IUPAC Nametert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole
SMILESCC(C)(C)OC(=O)n1ncc2cc(N)ccc21.CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIInChI=1S/C12H13N3O4.C12H15N3O2.C7H5N3O2/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h4-7H,1-3H3;4-7H,13H2,1-3H3;1-4H,(H,8,9)
InChIKeyMHIFPAAEBYDJFQ-UHFFFAOYSA-N
XLogP6.60
TPSA229.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-nitro-N'-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]indazole-1-carbohydrazide
CID 22889882
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tert-butyl 4-(5-nitro-1-trityl-1H-indazol-3-yl)-1H-pyrazole-1-carboxylate
CID 68530714
tert-butyl 5-(4-nitro-N-piperidin-3-ylanilino)indazole-1-carboxylate
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Methyl 4-aminoindazole-1-carboxylate;methyl 4-nitroindazole-1-carboxylate
CID 69652189
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
Tert-butyl 5-[[1-[(3-nitrophenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate
CID 90152297
Tert-butyl 5-[[1-(4-nitrophenyl)piperidin-3-yl]amino]indazole-1-carboxylate
CID 91105194
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-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
CID 118453626
Tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane
CID 144787069
[3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-5-nitroindazol-1-yl]thallium
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole?
The IUPAC name of tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole (CID 159567006) is tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole.
What is the SMILES notation for tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole?
The canonical SMILES for tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole is CC(C)(C)OC(=O)n1ncc2cc(N)ccc21.CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ncc2c1.
What is the InChIKey of tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole?
The InChIKey is MHIFPAAEBYDJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4.C12H15N3O2.C7H5N3O2/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h4-7H,1-3H3;4-7H,13H2,1-3H3;1-4H,(H,8,9).
What are the key properties of tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole?
tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole has a molecular weight of 659.66 g/mol, XLogP of 6.60, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole is sourced from PubChem (CID 159567006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).