1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole

C25H22F3N9O4 — CID 158242210

IUPAC1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole
SMILESCCn1nc(F)c2cc(N)ccc21.CCn1nc(F)c2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2n[nH]c(F)c2c1
InChIInChI=1S/C9H8FN3O2.C9H10FN3.C7H4FN3O2/c1-2-12-8-4-3-6(13(14)15)5-7(8)9(10)11-12;1-2-13-8-4-3-6(11)5-7(8)9(10)12-13;8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h3-5H,2H2,1H3;3-5H,2,11H2,1H3;1-3H,(H,9,10)
InChIKeyGFRJHYHVYQOYMH-UHFFFAOYSA-N
MW569.50 g/mol
LogP5.49
Rot. Bonds4

About 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole

1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole (PubChem CID 158242210) has the molecular formula C25H22F3N9O4 and a molecular weight of 569.50 g/mol. Its IUPAC name is 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole.

Molecular Properties

Compound Name1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole
PubChem CID158242210
Molecular FormulaC25H22F3N9O4
Molecular Weight569.50 g/mol
Exact Mass569.17
IUPAC Name1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole
SMILESCCn1nc(F)c2cc(N)ccc21.CCn1nc(F)c2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2n[nH]c(F)c2c1
InChIInChI=1S/C9H8FN3O2.C9H10FN3.C7H4FN3O2/c1-2-12-8-4-3-6(13(14)15)5-7(8)9(10)11-12;1-2-13-8-4-3-6(11)5-7(8)9(10)12-13;8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h3-5H,2H2,1H3;3-5H,2,11H2,1H3;1-3H,(H,9,10)
InChIKeyGFRJHYHVYQOYMH-UHFFFAOYSA-N
XLogP5.49
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 55.49
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

5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
1-[(4-Fluorophenyl)methyl]-5-nitro-3-piperidin-4-ylindazole
CID 20199101
6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-5-nitroindazole
CID 59797177
3-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoro-1-methyl-5-nitroindazole
CID 60034880
6-fluoro-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-methyl-5-nitroindazole
CID 60034972
6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methyl-5-nitroindazole
CID 60034975
3-fluoro-2-methyl-5-nitro-1H-indazol-2-ium
CID 145602631
3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
CID 155574988
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 157582572
5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
CID 158978603
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
1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole
CID 171631443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole?
The IUPAC name of 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole (CID 158242210) is 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole.
What is the SMILES notation for 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole?
The canonical SMILES for 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole is CCn1nc(F)c2cc(N)ccc21.CCn1nc(F)c2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2n[nH]c(F)c2c1.
What is the InChIKey of 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole?
The InChIKey is GFRJHYHVYQOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O2.C9H10FN3.C7H4FN3O2/c1-2-12-8-4-3-6(13(14)15)5-7(8)9(10)11-12;1-2-13-8-4-3-6(11)5-7(8)9(10)12-13;8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h3-5H,2H2,1H3;3-5H,2,11H2,1H3;1-3H,(H,9,10).
What are the key properties of 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole?
1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole has a molecular weight of 569.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole is sourced from PubChem (CID 158242210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).