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

C43H36F3N9O4 — CID 157270317

IUPAC1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
SMILESCCc1cccc(F)c1.Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C14H10FN3O2.C14H12FN3.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)9-18-14-5-4-13(16)7-11(14)8-17-18;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;1-8H,9,16H2;3-6H,2H2,1H3;1-4H,(H,8,9)
InChIKeyAYLNTQIMSTXNNY-UHFFFAOYSA-N
MW799.81 g/mol
LogP9.80
Rot. Bonds7

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

1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole (PubChem CID 157270317) has the molecular formula C43H36F3N9O4 and a molecular weight of 799.81 g/mol. Its IUPAC name is 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole.

Molecular Properties

Compound Name1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
PubChem CID157270317
Molecular FormulaC43H36F3N9O4
Molecular Weight799.81 g/mol
Exact Mass799.28
IUPAC Name1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
SMILESCCc1cccc(F)c1.Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C14H10FN3O2.C14H12FN3.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)9-18-14-5-4-13(16)7-11(14)8-17-18;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;1-8H,9,16H2;3-6H,2H2,1H3;1-4H,(H,8,9)
InChIKeyAYLNTQIMSTXNNY-UHFFFAOYSA-N
XLogP9.80
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.81
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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
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
CID 139048397
CID 139048397
2-Cyclohexyl-1-oxidoindazol-1-ium
CID 168333996
N-[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-1H-indazol-5-amine
CID 15980216
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 158377507
5-Nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine
CID 161087542

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
The IUPAC name of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole (CID 157270317) is 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole.
What is the SMILES notation for 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
The canonical SMILES for 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole is CCc1cccc(F)c1.Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
The InChIKey is AYLNTQIMSTXNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2.C14H12FN3.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)9-18-14-5-4-13(16)7-11(14)8-17-18;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;1-8H,9,16H2;3-6H,2H2,1H3;1-4H,(H,8,9).
What are the key properties of 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole?
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole has a molecular weight of 799.81 g/mol, XLogP of 9.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole is sourced from PubChem (CID 157270317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).