methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline

C32H38F6N6O2 — CID 159783348

IUPACmethane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
SMILESC.C.Nc1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.O=[N+]([O-])c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C15H14F3N3O2.C15H16F3N3.2CH4/c16-15(17,18)14-12-3-1-2-4-13(12)20(19-14)9-10-5-7-11(8-6-10)21(22)23;16-15(17,18)14-12-3-1-2-4-13(12)21(20-14)9-10-5-7-11(19)8-6-10;;/h5-8H,1-4,9H2;5-8H,1-4,9,19H2;2*1H4
InChIKeyNHQHIPOVGCLAGC-UHFFFAOYSA-N
MW652.68 g/mol
LogP8.42
Rot. Bonds5

About methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline

methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline (PubChem CID 159783348) has the molecular formula C32H38F6N6O2 and a molecular weight of 652.68 g/mol. Its IUPAC name is methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline.

Molecular Properties

Compound Namemethane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
PubChem CID159783348
Molecular FormulaC32H38F6N6O2
Molecular Weight652.68 g/mol
Exact Mass652.30
IUPAC Namemethane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
SMILESC.C.Nc1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.O=[N+]([O-])c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C15H14F3N3O2.C15H16F3N3.2CH4/c16-15(17,18)14-12-3-1-2-4-13(12)20(19-14)9-10-5-7-11(8-6-10)21(22)23;16-15(17,18)14-12-3-1-2-4-13(12)21(20-14)9-10-5-7-11(19)8-6-10;;/h5-8H,1-4,9H2;5-8H,1-4,9,19H2;2*1H4
InChIKeyNHQHIPOVGCLAGC-UHFFFAOYSA-N
XLogP8.42
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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

1,3-dimethyl-N-[(4-nitrophenyl)methyl]indazol-6-amine
CID 172460890
1-Methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium
CID 392761
2-[(2-Nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 11596411
3-(4-fluorophenyl)-5-methyl-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 57200788
1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 57762790
1-[4-[(3,5-Dimethylpyrazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 68524719
3-(4-Fluorophenyl)-1-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 70447745
1-[4-[[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 87484127
1-[4-[[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 87484623
[3-Amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium
CID 123983040
1-Benzyl-6-nitro-3-(3,3,3-trifluoroprop-1-en-2-yl)indazole
CID 140120665
2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 156674399

Frequently Asked Questions

What is the IUPAC name of methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline?
The IUPAC name of 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) is methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline.
What is the SMILES notation for methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline?
The canonical SMILES for methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline is C.C.Nc1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.O=[N+]([O-])c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline?
The InChIKey is NHQHIPOVGCLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2.C15H16F3N3.2CH4/c16-15(17,18)14-12-3-1-2-4-13(12)20(19-14)9-10-5-7-11(8-6-10)21(22)23;16-15(17,18)14-12-3-1-2-4-13(12)21(20-14)9-10-5-7-11(19)8-6-10;;/h5-8H,1-4,9H2;5-8H,1-4,9,19H2;2*1H4.
What are the key properties of methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline?
methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline has a molecular weight of 652.68 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline is sourced from PubChem (CID 159783348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).