tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate

C17H20N4O4 — CID 165381988

IUPACtert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C2=CCNCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H20N4O4/c1-17(2,3)25-16(22)20-14-10-12(21(23)24)4-5-13(14)15(19-20)11-6-8-18-9-7-11/h4-6,10,18H,7-9H2,1-3H3
InChIKeyRKLIQYHQBURTTG-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate

tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate (PubChem CID 165381988) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
PubChem CID165381988
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C2=CCNCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H20N4O4/c1-17(2,3)25-16(22)20-14-10-12(21(23)24)4-5-13(14)15(19-20)11-6-8-18-9-7-11/h4-6,10,18H,7-9H2,1-3H3
InChIKeyRKLIQYHQBURTTG-UHFFFAOYSA-N
XLogP3.10
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate (CID 165381988) is tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C2=CCNCC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate?
The InChIKey is RKLIQYHQBURTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-17(2,3)25-16(22)20-14-10-12(21(23)24)4-5-13(14)15(19-20)11-6-8-18-9-7-11/h4-6,10,18H,7-9H2,1-3H3.
What are the key properties of tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate?
tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 165381988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).