1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole

C25H23F2N9O4 — CID 158920290

IUPAC1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole
SMILESNc1ccc2c(cnn2CCF)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CCF)c1
InChIInChI=1S/C9H8FN3O2.C9H10FN3.C7H5N3O2/c10-3-4-12-9-2-1-8(13(14)15)5-7(9)6-11-12;10-3-4-13-9-2-1-8(11)5-7(9)6-12-13;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-2,5-6H,3-4H2;1-2,5-6H,3-4,11H2;1-4H,(H,8,9)
InChIKeyJHTFXVKQQQHXQI-UHFFFAOYSA-N
MW551.51 g/mol
LogP4.97
Rot. Bonds6

About 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole

1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole (PubChem CID 158920290) has the molecular formula C25H23F2N9O4 and a molecular weight of 551.51 g/mol. Its IUPAC name is 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole
PubChem CID158920290
Molecular FormulaC25H23F2N9O4
Molecular Weight551.51 g/mol
Exact Mass551.18
IUPAC Name1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole
SMILESNc1ccc2c(cnn2CCF)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CCF)c1
InChIInChI=1S/C9H8FN3O2.C9H10FN3.C7H5N3O2/c10-3-4-12-9-2-1-8(13(14)15)5-7(9)6-11-12;10-3-4-13-9-2-1-8(11)5-7(9)6-12-13;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-2,5-6H,3-4H2;1-2,5-6H,3-4,11H2;1-4H,(H,8,9)
InChIKeyJHTFXVKQQQHXQI-UHFFFAOYSA-N
XLogP4.97
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 54.97
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

N-[1-(3-nitrobenzyl)-3-piperidyl]-N-(1H-5-indazolyl)amine
CID 21098512
N-(1-(4-nitrobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098530
Tdo-IN-1
CID 165412459
1-[[1-(1H-indazol-5-yl)triazol-4-yl]methyl]benzotriazole
CID 44186884
N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 130335540
N-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168286086
N-[1-(2-fluoro-4-nitro-phenyl)-3-piperidyl]-1H-indazol-5-amine
CID 15980219
3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-nitro-1H-indole)
CID 44419626
N-[(5-nitro-1H-indol-2-yl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168288251
5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
1-(3-fluorobenzyl)-5-nitro-1H-indazole
CID 21966490
1-(4-Fluorobenzyl)-5-nitro-1H-indazole
CID 53422151

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole?
The IUPAC name of 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole (CID 158920290) is 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole.
What is the SMILES notation for 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole?
The canonical SMILES for 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole is Nc1ccc2c(cnn2CCF)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CCF)c1.
What is the InChIKey of 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole?
The InChIKey is JHTFXVKQQQHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O2.C9H10FN3.C7H5N3O2/c10-3-4-12-9-2-1-8(13(14)15)5-7(9)6-11-12;10-3-4-13-9-2-1-8(11)5-7(9)6-12-13;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-2,5-6H,3-4H2;1-2,5-6H,3-4,11H2;1-4H,(H,8,9).
What are the key properties of 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole?
1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole has a molecular weight of 551.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole is sourced from PubChem (CID 158920290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).