1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole

C13H8FIN4O2 — CID 67261198

IUPAC1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole
SMILESO=[N+]([O-])c1cccc2c1c(I)nn2Cc1ccc(F)cn1
InChIInChI=1S/C13H8FIN4O2/c14-8-4-5-9(16-6-8)7-18-10-2-1-3-11(19(20)21)12(10)13(15)17-18/h1-6H,7H2
InChIKeySTZQVYYUUZMXAE-UHFFFAOYSA-N
MW398.14 g/mol
LogP3.13
Rot. Bonds3

About 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole

1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole (PubChem CID 67261198) has the molecular formula C13H8FIN4O2 and a molecular weight of 398.14 g/mol. Its IUPAC name is 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole.

Molecular Properties

Compound Name1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole
PubChem CID67261198
Molecular FormulaC13H8FIN4O2
Molecular Weight398.14 g/mol
Exact Mass397.97
IUPAC Name1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole
SMILESO=[N+]([O-])c1cccc2c1c(I)nn2Cc1ccc(F)cn1
InChIInChI=1S/C13H8FIN4O2/c14-8-4-5-9(16-6-8)7-18-10-2-1-3-11(19(20)21)12(10)13(15)17-18/h1-6H,7H2
InChIKeySTZQVYYUUZMXAE-UHFFFAOYSA-N
XLogP3.13
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole?
The IUPAC name of 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole (CID 67261198) is 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole.
What is the SMILES notation for 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole?
The canonical SMILES for 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole is O=[N+]([O-])c1cccc2c1c(I)nn2Cc1ccc(F)cn1.
What is the InChIKey of 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole?
The InChIKey is STZQVYYUUZMXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN4O2/c14-8-4-5-9(16-6-8)7-18-10-2-1-3-11(19(20)21)12(10)13(15)17-18/h1-6H,7H2.
What are the key properties of 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole?
1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole has a molecular weight of 398.14 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-pyridinyl)methyl]-3-iodo-4-nitroindazole is sourced from PubChem (CID 67261198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).