methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine

C34H38F6N6O3 — CID 158944506

IUPACmethane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
SMILESC.C.C.CO.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H10F3N3O2.C15H12F3N3.CH4O.3CH4/c1-20-13-6-5-11(21(22)23)8-12(13)14(19-20)9-3-2-4-10(7-9)15(16,17)18;1-21-13-6-5-11(19)8-12(13)14(20-21)9-3-2-4-10(7-9)15(16,17)18;1-2;;;/h2-8H,1H3;2-8H,19H2,1H3;2H,1H3;3*1H4
InChIKeyJKQPVLWJAWVCEE-UHFFFAOYSA-N
MW692.71 g/mol
LogP9.53
Rot. Bonds3

About methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine

methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine (PubChem CID 158944506) has the molecular formula C34H38F6N6O3 and a molecular weight of 692.71 g/mol. Its IUPAC name is methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine.

Molecular Properties

Compound Namemethane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
PubChem CID158944506
Molecular FormulaC34H38F6N6O3
Molecular Weight692.71 g/mol
Exact Mass692.29
IUPAC Namemethane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
SMILESC.C.C.CO.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H10F3N3O2.C15H12F3N3.CH4O.3CH4/c1-20-13-6-5-11(21(22)23)8-12(13)14(19-20)9-3-2-4-10(7-9)15(16,17)18;1-21-13-6-5-11(19)8-12(13)14(20-21)9-3-2-4-10(7-9)15(16,17)18;1-2;;;/h2-8H,1H3;2-8H,19H2,1H3;2H,1H3;3*1H4
InChIKeyJKQPVLWJAWVCEE-UHFFFAOYSA-N
XLogP9.53
TPSA125.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-Fluoro-5-(5-nitro-1-tritylindazol-3-yl)anilino]ethanol
CID 57686334
1-Methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole
CID 57686557
5-Nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole
CID 67418515
1-Ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine
CID 155314949
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 157582572
Methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 157797511
1-[(4-Nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
CID 158266629
Methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
CID 159783348
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
CID 160722902
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 161303190
1-Methyl-5-nitro-3-phenylindazole
CID 139048773
2-Benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
CID 150194885

Frequently Asked Questions

What is the IUPAC name of methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine?
The IUPAC name of methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine (CID 158944506) is methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine.
What is the SMILES notation for methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine?
The canonical SMILES for methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine is C.C.C.CO.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine?
The InChIKey is JKQPVLWJAWVCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2.C15H12F3N3.CH4O.3CH4/c1-20-13-6-5-11(21(22)23)8-12(13)14(19-20)9-3-2-4-10(7-9)15(16,17)18;1-21-13-6-5-11(19)8-12(13)14(20-21)9-3-2-4-10(7-9)15(16,17)18;1-2;;;/h2-8H,1H3;2-8H,19H2,1H3;2H,1H3;3*1H4.
What are the key properties of methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine?
methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine has a molecular weight of 692.71 g/mol, XLogP of 9.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine is sourced from PubChem (CID 158944506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).