5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine

C28H18F6N6O2 — CID 158377507

IUPAC5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine
SMILESNc1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.O=[N+]([O-])c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C14H8F3N3O2.C14H10F3N3/c15-14(16,17)10-2-1-3-11(7-10)19-8-9-6-12(20(21)22)4-5-13(9)18-19;15-14(16,17)10-2-1-3-12(7-10)20-8-9-6-11(18)4-5-13(9)19-20/h1-8H;1-8H,18H2
InChIKeyGVJPOZATXRDMGU-UHFFFAOYSA-N
MW584.48 g/mol
LogP7.58
Rot. Bonds3

About 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine

5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine (PubChem CID 158377507) has the molecular formula C28H18F6N6O2 and a molecular weight of 584.48 g/mol. Its IUPAC name is 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine.

Molecular Properties

Compound Name5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine
PubChem CID158377507
Molecular FormulaC28H18F6N6O2
Molecular Weight584.48 g/mol
Exact Mass584.14
IUPAC Name5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine
SMILESNc1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.O=[N+]([O-])c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C14H8F3N3O2.C14H10F3N3/c15-14(16,17)10-2-1-3-11(7-10)19-8-9-6-12(20(21)22)4-5-13(9)18-19;15-14(16,17)10-2-1-3-12(7-10)20-8-9-6-11(18)4-5-13(9)19-20/h1-8H;1-8H,18H2
InChIKeyGVJPOZATXRDMGU-UHFFFAOYSA-N
XLogP7.58
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-benzyl-5-nitro-2H-indazole
CID 4653102
5-Nitro-2-phenylindazole
CID 2866090
3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-nitro-1H-indole)
CID 44419626
4-[5-(4-Fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole
CID 71600595
1-(2-aminoethyl)-N-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)indazol-4-amine
CID 168269849
N-[(5-nitro-1H-indol-2-yl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168288251
N-[(2-nitrophenyl)methyl]-1-propan-2-yl-6-(trifluoromethyl)indazol-4-amine
CID 168288604
5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
CID 90666248
6-nitro-1-[3-(trifluoromethyl)phenyl]-1H-indazole
CID 627926
1-(3-nitrophenyl)-3-phenyl-7-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinoline
CID 46251399
1-(Difluoromethyl)-5-nitroindazole
CID 2110879

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine?
The IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine (CID 158377507) is 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine.
What is the SMILES notation for 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine?
The canonical SMILES for 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine is Nc1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.O=[N+]([O-])c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.
What is the InChIKey of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine?
The InChIKey is GVJPOZATXRDMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C14H10F3N3/c15-14(16,17)10-2-1-3-11(7-10)19-8-9-6-12(20(21)22)4-5-13(9)18-19;15-14(16,17)10-2-1-3-12(7-10)20-8-9-6-11(18)4-5-13(9)19-20/h1-8H;1-8H,18H2.
What are the key properties of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine?
5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine has a molecular weight of 584.48 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine is sourced from PubChem (CID 158377507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).