4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole

C15H11FIN3O3 — CID 58374340

IUPAC4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole
SMILESCOc1cc2[nH]ncc2c(Cc2ccc(I)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H11FIN3O3/c1-23-14-6-13-11(7-18-19-13)10(15(14)20(21)22)4-8-2-3-9(17)5-12(8)16/h2-3,5-7H,4H2,1H3,(H,18,19)
InChIKeyUNIKZEHIVSGSDH-UHFFFAOYSA-N
MW427.17 g/mol
LogP3.81
Rot. Bonds4

About 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole

4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole (PubChem CID 58374340) has the molecular formula C15H11FIN3O3 and a molecular weight of 427.17 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole.

Molecular Properties

Compound Name4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole
PubChem CID58374340
Molecular FormulaC15H11FIN3O3
Molecular Weight427.17 g/mol
Exact Mass426.98
IUPAC Name4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole
SMILESCOc1cc2[nH]ncc2c(Cc2ccc(I)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H11FIN3O3/c1-23-14-6-13-11(7-18-19-13)10(15(14)20(21)22)4-8-2-3-9(17)5-12(8)16/h2-3,5-7H,4H2,1H3,(H,18,19)
InChIKeyUNIKZEHIVSGSDH-UHFFFAOYSA-N
XLogP3.81
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.17
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 157168509
1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
CID 58133125
1-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 160773806
1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
CID 58133120
4-(2-methoxypropyl)-5-nitro-1H-indazole
CID 174745244
1-(6-chloro-3-methoxy-2-nitrophenyl)-N-methylmethanamine
CID 83894563
6,7-dimethoxy-1H-cinnolin-4-one
CID 12932777
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064
(3-fluoro-5-methoxy-4-nitrophenyl)methanol
CID 67256643
6-chloro-7-methoxy-1H-cinnolin-4-one
CID 157040708
4-[5-[(4-ethyl-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 158284983

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole?
The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole (CID 58374340) is 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole.
What is the SMILES notation for 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole?
The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole is COc1cc2[nH]ncc2c(Cc2ccc(I)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole?
The InChIKey is UNIKZEHIVSGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FIN3O3/c1-23-14-6-13-11(7-18-19-13)10(15(14)20(21)22)4-8-2-3-9(17)5-12(8)16/h2-3,5-7H,4H2,1H3,(H,18,19).
What are the key properties of 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole?
4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole has a molecular weight of 427.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole is sourced from PubChem (CID 58374340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).