3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole

C31H21FN4O2 — CID 140535953

IUPAC3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccc(F)nc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H21FN4O2/c32-29-19-16-22(21-33-29)30-27-20-26(36(37)38)17-18-28(27)35(34-30)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H
InChIKeyRZRGKUZOQNDIIZ-UHFFFAOYSA-N
MW500.53 g/mol
LogP6.99
Rot. Bonds6

About 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole

3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole (PubChem CID 140535953) has the molecular formula C31H21FN4O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole
PubChem CID140535953
Molecular FormulaC31H21FN4O2
Molecular Weight500.53 g/mol
Exact Mass500.16
IUPAC Name3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccc(F)nc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H21FN4O2/c32-29-19-16-22(21-33-29)30-27-20-26(36(37)38)17-18-28(27)35(34-30)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H
InChIKeyRZRGKUZOQNDIIZ-UHFFFAOYSA-N
XLogP6.99
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Nerispirdine
CID 3081185
1H-Indole, 1-(4-fluorophenyl)-5-nitro-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
CID 3065055
N-(2-nitrophenyl)-3-pyridin-4-yl-1H-indazol-5-amine
CID 166551404
2-benzyl-5-nitro-2H-indazole
CID 4653102
5-methyl-8-nitro-5H-pyrido[4,3-b]indole
CID 693871
1-(4-Fluorophenyl)-4-(4-methyl-3-pyridinyl)indazole
CID 127031978
Methyl-(5-nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10635585
(5-Nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10729598
2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine
CID 122179744
5-Nitro-2-phenylindazole
CID 2866090
2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline
CID 6223912
8-fluoro-3-(4-methylphenyl)-1-(3-nitrophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 16027429

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole?
The IUPAC name of 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole (CID 140535953) is 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole.
What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole?
The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole is O=[N+]([O-])c1ccc2c(c1)c(-c1ccc(F)nc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole?
The InChIKey is RZRGKUZOQNDIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN4O2/c32-29-19-16-22(21-33-29)30-27-20-26(36(37)38)17-18-28(27)35(34-30)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H.
What are the key properties of 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole?
3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole has a molecular weight of 500.53 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-pyridinyl)-5-nitro-1-tritylindazole is sourced from PubChem (CID 140535953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).