3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole

C16H14N4O6 — CID 91405765

IUPAC3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole
SMILESO=[N+]([O-])c1ccc(CC2CCCc3c(-c4ccc([N+](=O)[O-])o4)n[nH]c32)o1
InChIInChI=1S/C16H14N4O6/c21-19(22)13-6-4-10(25-13)8-9-2-1-3-11-15(9)17-18-16(11)12-5-7-14(26-12)20(23)24/h4-7,9H,1-3,8H2,(H,17,18)
InChIKeySGUFNPFJGCDSLQ-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.74
Rot. Bonds5

About 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole

3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 91405765) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID91405765
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Name3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole
SMILESO=[N+]([O-])c1ccc(CC2CCCc3c(-c4ccc([N+](=O)[O-])o4)n[nH]c32)o1
InChIInChI=1S/C16H14N4O6/c21-19(22)13-6-4-10(25-13)8-9-2-1-3-11-15(9)17-18-16(11)12-5-7-14(26-12)20(23)24/h4-7,9H,1-3,8H2,(H,17,18)
InChIKeySGUFNPFJGCDSLQ-UHFFFAOYSA-N
XLogP3.74
TPSA141.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.74
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 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole (CID 91405765) is 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole is O=[N+]([O-])c1ccc(CC2CCCc3c(-c4ccc([N+](=O)[O-])o4)n[nH]c32)o1.
What is the InChIKey of 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is SGUFNPFJGCDSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c21-19(22)13-6-4-10(25-13)8-9-2-1-3-11-15(9)17-18-16(11)12-5-7-14(26-12)20(23)24/h4-7,9H,1-3,8H2,(H,17,18).
What are the key properties of 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 358.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 91405765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).