5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine

C28H18F6N6O2 — CID 161087542

IUPAC5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine
SMILESNc1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.O=[N+]([O-])c1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C14H8F3N3O2.C14H10F3N3/c15-14(16,17)10-1-3-11(4-2-10)19-8-9-7-12(20(21)22)5-6-13(9)18-19;15-14(16,17)10-1-4-12(5-2-10)20-8-9-7-11(18)3-6-13(9)19-20/h1-8H;1-8H,18H2
InChIKeyUGSNBJIQMNPPRT-UHFFFAOYSA-N
MW584.48 g/mol
LogP7.58
Rot. Bonds3

About 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine

5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine (PubChem CID 161087542) has the molecular formula C28H18F6N6O2 and a molecular weight of 584.48 g/mol. Its IUPAC name is 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine.

Molecular Properties

Compound Name5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine
PubChem CID161087542
Molecular FormulaC28H18F6N6O2
Molecular Weight584.48 g/mol
Exact Mass584.14
IUPAC Name5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine
SMILESNc1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.O=[N+]([O-])c1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C14H8F3N3O2.C14H10F3N3/c15-14(16,17)10-1-3-11(4-2-10)19-8-9-7-12(20(21)22)5-6-13(9)18-19;15-14(16,17)10-1-4-12(5-2-10)20-8-9-7-11(18)3-6-13(9)19-20/h1-8H;1-8H,18H2
InChIKeyUGSNBJIQMNPPRT-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
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
5-Nitro-1-[4-(trifluoromethyl)phenyl]indazole
CID 11301249
2H-Indazole, 4,6-dinitro-2-(4-nitrophenyl)-
CID 630169
1-(4-Nitrophenyl)-5-phenyl-3-(1-phenylpyrazol-4-yl)pyrazole
CID 11143979

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine?
The IUPAC name of 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine (CID 161087542) is 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine.
What is the SMILES notation for 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine?
The canonical SMILES for 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine is Nc1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.O=[N+]([O-])c1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine?
The InChIKey is UGSNBJIQMNPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C14H10F3N3/c15-14(16,17)10-1-3-11(4-2-10)19-8-9-7-12(20(21)22)5-6-13(9)18-19;15-14(16,17)10-1-4-12(5-2-10)20-8-9-7-11(18)3-6-13(9)19-20/h1-8H;1-8H,18H2.
What are the key properties of 5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine?
5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(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-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine is sourced from PubChem (CID 161087542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).