1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole

C43H34F3N9O6 — CID 162122668

IUPAC1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
SMILESCCc1cccc(F)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2cccc(F)c2)c1.O=[N+]([O-])c1ccc2nn(Cc3cccc(F)c3)cc2c1
InChIInChI=1S/2C14H10FN3O2.C8H9F.C7H5N3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16-17;15-12-3-1-2-10(6-12)8-17-9-11-7-13(18(19)20)4-5-14(11)16-17;1-2-7-4-3-5-8(9)6-7;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-8H,9H2;1-7,9H,8H2;3-6H,2H2,1H3;1-4H,(H,8,9)
InChIKeyZHPSFGQIXKPJPN-UHFFFAOYSA-N
MW829.80 g/mol
LogP10.12
Rot. Bonds8

About 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole

1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole (PubChem CID 162122668) has the molecular formula C43H34F3N9O6 and a molecular weight of 829.80 g/mol. Its IUPAC name is 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole.

Molecular Properties

Compound Name1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
PubChem CID162122668
Molecular FormulaC43H34F3N9O6
Molecular Weight829.80 g/mol
Exact Mass829.26
IUPAC Name1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
SMILESCCc1cccc(F)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2cccc(F)c2)c1.O=[N+]([O-])c1ccc2nn(Cc3cccc(F)c3)cc2c1
InChIInChI=1S/2C14H10FN3O2.C8H9F.C7H5N3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16-17;15-12-3-1-2-10(6-12)8-17-9-11-7-13(18(19)20)4-5-14(11)16-17;1-2-7-4-3-5-8(9)6-7;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-8H,9H2;1-7,9H,8H2;3-6H,2H2,1H3;1-4H,(H,8,9)
InChIKeyZHPSFGQIXKPJPN-UHFFFAOYSA-N
XLogP10.12
TPSA193.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.80
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-nitro-1H-indole)
CID 44419626
N-[(E)-4-[3-[2-[(3,5-difluorophenyl)methylamino]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)pyrazol-1-yl]but-2-enyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 143279286
N-[7-[3-[2-[(2,6-difluorophenyl)methylamino]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)pyrazol-1-yl]heptyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 143279326
3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
CID 155574988
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
CID 156734143
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
CID 156734185
5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
CID 158978603
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
CID 160722902
2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole
CID 161141028
N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
CID 175198327
N-[1-(3,5-difluorophenyl)ethyl]-3-[2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
CID 175198330
N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
CID 175211816

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
The IUPAC name of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole (CID 162122668) is 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole.
What is the SMILES notation for 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
The canonical SMILES for 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole is CCc1cccc(F)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2cccc(F)c2)c1.O=[N+]([O-])c1ccc2nn(Cc3cccc(F)c3)cc2c1.
What is the InChIKey of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
The InChIKey is ZHPSFGQIXKPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10FN3O2.C8H9F.C7H5N3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16-17;15-12-3-1-2-10(6-12)8-17-9-11-7-13(18(19)20)4-5-14(11)16-17;1-2-7-4-3-5-8(9)6-7;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-8H,9H2;1-7,9H,8H2;3-6H,2H2,1H3;1-4H,(H,8,9).
What are the key properties of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole has a molecular weight of 829.80 g/mol, XLogP of 10.12, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]-5-nitroindazole;2-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole is sourced from PubChem (CID 162122668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).