1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole

C18H19FN5O2+ — CID 2479726

IUPAC1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2C[NH+]2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H18FN5O2/c19-15-1-3-16(4-2-15)22-9-7-21(8-10-22)13-23-18-6-5-17(24(25)26)11-14(18)12-20-23/h1-6,11-12H,7-10,13H2/p+1
InChIKeyCCAKXINZMUZYCU-UHFFFAOYSA-O
MW356.38 g/mol
LogP1.45
Rot. Bonds4

About 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole

1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole (PubChem CID 2479726) has the molecular formula C18H19FN5O2+ and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole
PubChem CID2479726
Molecular FormulaC18H19FN5O2+
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole
SMILESO=[N+]([O-])c1ccc2c(cnn2C[NH+]2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H18FN5O2/c19-15-1-3-16(4-2-15)22-9-7-21(8-10-22)13-23-18-6-5-17(24(25)26)11-14(18)12-20-23/h1-6,11-12H,7-10,13H2/p+1
InChIKeyCCAKXINZMUZYCU-UHFFFAOYSA-O
XLogP1.45
TPSA68.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1-(4-fluorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 9858433
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
2-benzyl-5-nitro-2H-indazole
CID 4653102
1-(1-Benzyl-piperidin-4-yl)-3-[1-(2-pyrrolidin-1-yl-ethyl)-1H-indazol-5-yl]-urea
CID 44402635
N-(1-benzylpiperidin-3-yl)-6-fluoro-1H-indazol-5-amine
CID 49797897
US11787780, Example 63
CID 166917309
4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
CID 70693348
1-[(2-fluoro-4-nitro-phenyl)methyl]-3-(1H-indazol-5-yl)urea
CID 73351928
N-[1-(2-fluoro-4-nitro-phenyl)-3-piperidyl]-1H-indazol-5-amine
CID 15980219
N,N-Dimethyl-2-(5-nitro-1H-indazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 215739
N-(1-benzyl-3-piperidyl)-N-(1-methyl-5-indazolyl)amine
CID 44421900

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole?
The IUPAC name of 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole (CID 2479726) is 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole?
The canonical SMILES for 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole is O=[N+]([O-])c1ccc2c(cnn2C[NH+]2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole?
The InChIKey is CCAKXINZMUZYCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN5O2/c19-15-1-3-16(4-2-15)22-9-7-21(8-10-22)13-23-18-6-5-17(24(25)26)11-14(18)12-20-23/h1-6,11-12H,7-10,13H2/p+1.
What are the key properties of 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole?
1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole has a molecular weight of 356.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole is sourced from PubChem (CID 2479726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).