6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole

C27H26F3N9O6 — CID 158022526

IUPAC6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole
SMILESCOCCn1ncc2c(N)cc(F)cc21.COCCn1ncc2c([N+](=O)[O-])cc(F)cc21.O=[N+]([O-])c1cc(F)cc2[nH]ncc12
InChIInChI=1S/C10H10FN3O3.C10H12FN3O.C7H4FN3O2/c1-17-3-2-13-9-4-7(11)5-10(14(15)16)8(9)6-12-13;1-15-3-2-14-10-5-7(11)4-9(12)8(10)6-13-14;8-4-1-6-5(3-9-10-6)7(2-4)11(12)13/h4-6H,2-3H2,1H3;4-6H,2-3,12H2,1H3;1-3H,(H,9,10)
InChIKeyFGFMSZAECBGRHZ-UHFFFAOYSA-N
MW629.56 g/mol
LogP4.74
Rot. Bonds8

About 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole

6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole (PubChem CID 158022526) has the molecular formula C27H26F3N9O6 and a molecular weight of 629.56 g/mol. Its IUPAC name is 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole.

Molecular Properties

Compound Name6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole
PubChem CID158022526
Molecular FormulaC27H26F3N9O6
Molecular Weight629.56 g/mol
Exact Mass629.20
IUPAC Name6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole
SMILESCOCCn1ncc2c(N)cc(F)cc21.COCCn1ncc2c([N+](=O)[O-])cc(F)cc21.O=[N+]([O-])c1cc(F)cc2[nH]ncc12
InChIInChI=1S/C10H10FN3O3.C10H12FN3O.C7H4FN3O2/c1-17-3-2-13-9-4-7(11)5-10(14(15)16)8(9)6-12-13;1-15-3-2-14-10-5-7(11)4-9(12)8(10)6-13-14;8-4-1-6-5(3-9-10-6)7(2-4)11(12)13/h4-6H,2-3H2,1H3;4-6H,2-3,12H2,1H3;1-3H,(H,9,10)
InChIKeyFGFMSZAECBGRHZ-UHFFFAOYSA-N
XLogP4.74
TPSA195.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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
tert-butyl-dimethyl-[2-(5-methyl-6-nitroindazol-1-yl)ethoxy]silane;5-methyl-6-nitro-1H-indazole
CID 87286391
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
CID 157070738
1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
CID 157084509
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
3-fluoro-1-methylindazol-5-amine;3-fluoro-1-methyl-5-nitroindazole;3-fluoro-5-nitro-2H-indazole;5-nitro-1H-indazole
CID 157619127
3-fluoro-1-(2-fluoroethyl)indazol-4-amine;3-fluoro-1-(2-fluoroethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole
CID 157622776
1-(cyclopropylmethyl)indazol-6-amine;2-(cyclopropylmethyl)indazol-6-amine;6-nitro-1H-indazole
CID 157700990
1-methylindazol-6-amine;1-methyl-6-nitroindazole;molecular hydrogen;6-nitro-1H-indazole
CID 157866664
3-fluoro-1-methylindazol-6-amine;3-fluoro-1-methyl-6-nitroindazole;3-fluoro-6-nitro-2H-indazole
CID 157872689

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole?
The IUPAC name of 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole (CID 158022526) is 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole.
What is the SMILES notation for 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole?
The canonical SMILES for 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole is COCCn1ncc2c(N)cc(F)cc21.COCCn1ncc2c([N+](=O)[O-])cc(F)cc21.O=[N+]([O-])c1cc(F)cc2[nH]ncc12.
What is the InChIKey of 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole?
The InChIKey is FGFMSZAECBGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O3.C10H12FN3O.C7H4FN3O2/c1-17-3-2-13-9-4-7(11)5-10(14(15)16)8(9)6-12-13;1-15-3-2-14-10-5-7(11)4-9(12)8(10)6-13-14;8-4-1-6-5(3-9-10-6)7(2-4)11(12)13/h4-6H,2-3H2,1H3;4-6H,2-3,12H2,1H3;1-3H,(H,9,10).
What are the key properties of 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole?
6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole has a molecular weight of 629.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole is sourced from PubChem (CID 158022526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).