methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine

C32H34F6N6 — CID 161303190

IUPACmethane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
SMILESC.C.C.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21.Nc1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C15H12F3N3.C14H10F3N3.3CH4/c1-21-13-6-5-11(19)8-12(13)14(20-21)9-3-2-4-10(7-9)15(16,17)18;15-14(16,17)9-3-1-2-8(6-9)13-11-7-10(18)4-5-12(11)19-20-13;;;/h2-8H,19H2,1H3;1-7H,18H2,(H,19,20);3*1H4
InChIKeyVHWXENJUSWIXLB-UHFFFAOYSA-N
MW616.65 g/mol
LogP9.58
Rot. Bonds2

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

methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine (PubChem CID 161303190) has the molecular formula C32H34F6N6 and a molecular weight of 616.65 g/mol. Its IUPAC name is methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine.

Molecular Properties

Compound Namemethane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
PubChem CID161303190
Molecular FormulaC32H34F6N6
Molecular Weight616.65 g/mol
Exact Mass616.27
IUPAC Namemethane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
SMILESC.C.C.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21.Nc1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C15H12F3N3.C14H10F3N3.3CH4/c1-21-13-6-5-11(19)8-12(13)14(20-21)9-3-2-4-10(7-9)15(16,17)18;15-14(16,17)9-3-1-2-8(6-9)13-11-7-10(18)4-5-12(11)19-20-13;;;/h2-8H,19H2,1H3;1-7H,18H2,(H,19,20);3*1H4
InChIKeyVHWXENJUSWIXLB-UHFFFAOYSA-N
XLogP9.58
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpyrazol-3-yl)-6-(trifluoromethyl)-1H-indazole
CID 71735375
3-(1-methylpyrazol-4-yl)-N-phenyl-1H-indazol-5-amine
CID 164623170
5-[1-benzyl-5-(4-fluorophenyl)triazol-4-yl]-3-methyl-2H-indazole
CID 49830464
5-[(3,5-difluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazole
CID 177381922
3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline
CID 11690805
3-[[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole
CID 18663219
3-(3-Fluorophenyl)-1,7-dimethylindazol-5-amine
CID 23589676
4-Fluoro-3-(3-fluorophenyl)-1-methylindazol-5-amine
CID 23589792
6-Fluoro-3-(3-fluorophenyl)-1-methylindazol-5-amine
CID 23589820
1-Methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 57686260
6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methylindazol-5-amine
CID 59797178
4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-amine
CID 59797371

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine?
The IUPAC name of methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine (CID 161303190) is methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine.
What is the SMILES notation for methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine?
The canonical SMILES for methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine is C.C.C.Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21.Nc1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine?
The InChIKey is VHWXENJUSWIXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3.C14H10F3N3.3CH4/c1-21-13-6-5-11(19)8-12(13)14(20-21)9-3-2-4-10(7-9)15(16,17)18;15-14(16,17)9-3-1-2-8(6-9)13-11-7-10(18)4-5-12(11)19-20-13;;;/h2-8H,19H2,1H3;1-7H,18H2,(H,19,20);3*1H4.
What are the key properties of methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine?
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine has a molecular weight of 616.65 g/mol, XLogP of 9.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine is sourced from PubChem (CID 161303190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).