5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole

C24H15F9N8O2 — CID 158978603

IUPAC5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
SMILESFC(F)(F)c1ccc2cn[nH]c2c1.Nc1cc2cn[nH]c2cc1C(F)(F)F.O=[N+]([O-])c1cc2cn[nH]c2cc1C(F)(F)F
InChIInChI=1S/C8H4F3N3O2.C8H6F3N3.C8H5F3N2/c9-8(10,11)5-2-6-4(3-12-13-6)1-7(5)14(15)16;9-8(10,11)5-2-7-4(1-6(5)12)3-13-14-7;9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-3H,(H,12,13);1-3H,12H2,(H,13,14);1-4H,(H,12,13)
InChIKeyJORYOXIRAOSPPV-UHFFFAOYSA-N
MW618.42 g/mol
LogP7.24
Rot. Bonds1

About 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole

5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole (PubChem CID 158978603) has the molecular formula C24H15F9N8O2 and a molecular weight of 618.42 g/mol. Its IUPAC name is 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole.

Molecular Properties

Compound Name5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
PubChem CID158978603
Molecular FormulaC24H15F9N8O2
Molecular Weight618.42 g/mol
Exact Mass618.12
IUPAC Name5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
SMILESFC(F)(F)c1ccc2cn[nH]c2c1.Nc1cc2cn[nH]c2cc1C(F)(F)F.O=[N+]([O-])c1cc2cn[nH]c2cc1C(F)(F)F
InChIInChI=1S/C8H4F3N3O2.C8H6F3N3.C8H5F3N2/c9-8(10,11)5-2-6-4(3-12-13-6)1-7(5)14(15)16;9-8(10,11)5-2-7-4(1-6(5)12)3-13-14-7;9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-3H,(H,12,13);1-3H,12H2,(H,13,14);1-4H,(H,12,13)
InChIKeyJORYOXIRAOSPPV-UHFFFAOYSA-N
XLogP7.24
TPSA155.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.42
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

6-Methyl-5-nitro-1H-indazole
CID 1480034
5-nitro-6-(trifluoromethyl)-1H-indazole
CID 57951267
4-Nitro-6-(trifluoromethyl)-1H-indazole
CID 74787698
3-iodo-6-(trifluoromethyl)-2H-indazole;6-(trifluoromethyl)-1H-indazole
CID 160278633
6-[4-nitro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 174839288
6-[(4-fluorophenyl)methyl]-4-nitro-1H-indazole
CID 174883360
6-(4-fluorophenyl)-5-nitro-1H-indazole
CID 176659383
5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole
CID 176724107
5-Nitro-3-(4-(trifluoromethyl)phenyl)-1H-indazole
CID 71607349
5-methyl-2H-benzotriazole;5-nitro-1H-indazole
CID 67856400
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
6-(2-nitrophenyl)-1H-indazole
CID 90219538

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole?
The IUPAC name of 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole (CID 158978603) is 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole.
What is the SMILES notation for 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole?
The canonical SMILES for 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole is FC(F)(F)c1ccc2cn[nH]c2c1.Nc1cc2cn[nH]c2cc1C(F)(F)F.O=[N+]([O-])c1cc2cn[nH]c2cc1C(F)(F)F.
What is the InChIKey of 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole?
The InChIKey is JORYOXIRAOSPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2.C8H6F3N3.C8H5F3N2/c9-8(10,11)5-2-6-4(3-12-13-6)1-7(5)14(15)16;9-8(10,11)5-2-7-4(1-6(5)12)3-13-14-7;9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-3H,(H,12,13);1-3H,12H2,(H,13,14);1-4H,(H,12,13).
What are the key properties of 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole?
5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole has a molecular weight of 618.42 g/mol, XLogP of 7.24, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole is sourced from PubChem (CID 158978603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).