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

C30H30F6N6O2 — CID 158266629

IUPAC1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.O=[N+]([O-])c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C15H14F3N3O2.C15H16F3N3/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
InChIKeyGINGFEOUPRYAED-UHFFFAOYSA-N
MW620.60 g/mol
LogP7.15
Rot. Bonds5

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

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 158266629) has the molecular formula C30H30F6N6O2 and a molecular weight of 620.60 g/mol. Its IUPAC name is 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 Name1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
PubChem CID158266629
Molecular FormulaC30H30F6N6O2
Molecular Weight620.60 g/mol
Exact Mass620.23
IUPAC Name1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.O=[N+]([O-])c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C15H14F3N3O2.C15H16F3N3/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
InChIKeyGINGFEOUPRYAED-UHFFFAOYSA-N
XLogP7.15
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 57.15
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

CID 392760
CID 392760
(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
CID 5469864
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
1-[2-Methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 70311950
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

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline is Nc1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.O=[N+]([O-])c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 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 GINGFEOUPRYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2.C15H16F3N3/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.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline?
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 620.60 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158266629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).