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

C28H17F6N5O2 — CID 160722902

IUPAC5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
SMILESFC(F)(F)c1cccc(-n2cc3ccccc3n2)c1.O=[N+]([O-])c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C14H8F3N3O2.C14H9F3N2/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)11-5-3-6-12(8-11)19-9-10-4-1-2-7-13(10)18-19/h1-8H;1-9H
InChIKeyRTIHNFKKKPXQAG-UHFFFAOYSA-N
MW569.47 g/mol
LogP8.00
Rot. Bonds3

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

5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole (PubChem CID 160722902) has the molecular formula C28H17F6N5O2 and a molecular weight of 569.47 g/mol. Its IUPAC name is 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole.

Molecular Properties

Compound Name5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
PubChem CID160722902
Molecular FormulaC28H17F6N5O2
Molecular Weight569.47 g/mol
Exact Mass569.13
IUPAC Name5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
SMILESFC(F)(F)c1cccc(-n2cc3ccccc3n2)c1.O=[N+]([O-])c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C14H8F3N3O2.C14H9F3N2/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)11-5-3-6-12(8-11)19-9-10-4-1-2-7-13(10)18-19/h1-8H;1-9H
InChIKeyRTIHNFKKKPXQAG-UHFFFAOYSA-N
XLogP8.00
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

6-Nitro-2-phenyl-2H-indazole
CID 555231
6-nitro-2-(3-nitrophenyl)-2H-indazole
CID 4413334
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
3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 57394188
3-(4-Fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 71594536
4-[5-(4-Fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole
CID 71600595
5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
4,6-Dinitro-2-phenyl-2H-indazole
CID 624999
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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole?
The IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole (CID 160722902) is 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole.
What is the SMILES notation for 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole?
The canonical SMILES for 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole is FC(F)(F)c1cccc(-n2cc3ccccc3n2)c1.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]indazole?
The InChIKey is RTIHNFKKKPXQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C14H9F3N2/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)11-5-3-6-12(8-11)19-9-10-4-1-2-7-13(10)18-19/h1-8H;1-9H.
What are the key properties of 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole?
5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole has a molecular weight of 569.47 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole is sourced from PubChem (CID 160722902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).