5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline

C10H9FIN3O — CID 107259740

IUPAC5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline
SMILESCOc1cc(-n2cc(I)cn2)c(F)cc1N
InChIInChI=1S/C10H9FIN3O/c1-16-10-3-9(7(11)2-8(10)13)15-5-6(12)4-14-15/h2-5H,13H2,1H3
InChIKeyXTSMRKRYOPHEHJ-UHFFFAOYSA-N
MW333.10 g/mol
LogP2.21
Rot. Bonds2

About 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline

5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline (PubChem CID 107259740) has the molecular formula C10H9FIN3O and a molecular weight of 333.10 g/mol. Its IUPAC name is 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline
PubChem CID107259740
Molecular FormulaC10H9FIN3O
Molecular Weight333.10 g/mol
Exact Mass332.98
IUPAC Name5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline
SMILESCOc1cc(-n2cc(I)cn2)c(F)cc1N
InChIInChI=1S/C10H9FIN3O/c1-16-10-3-9(7(11)2-8(10)13)15-5-6(12)4-14-15/h2-5H,13H2,1H3
InChIKeyXTSMRKRYOPHEHJ-UHFFFAOYSA-N
XLogP2.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.10
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-iodo-2-methoxyaniline
CID 131593338
5-fluoro-4-indazol-1-yl-2-methoxyaniline
CID 107259731
5-iodo-2-(4-iodopyrazol-1-yl)aniline
CID 66081147
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
1-(4-amino-2-fluoro-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 107259743
1-(2-fluoro-5-iodophenyl)pyrazol-4-amine
CID 130121289
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-fluoro-2-methoxyaniline
CID 107259216
5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)oxyaniline
CID 116792446
1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 107259191
5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
CID 114236644
5-fluoro-2-methoxy-4-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 107259226
1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258668

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline?
The IUPAC name of 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline (CID 107259740) is 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline.
What is the SMILES notation for 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline?
The canonical SMILES for 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline is COc1cc(-n2cc(I)cn2)c(F)cc1N.
What is the InChIKey of 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline?
The InChIKey is XTSMRKRYOPHEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FIN3O/c1-16-10-3-9(7(11)2-8(10)13)15-5-6(12)4-14-15/h2-5H,13H2,1H3.
What are the key properties of 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline?
5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline has a molecular weight of 333.10 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-iodopyrazol-1-yl)-2-methoxyaniline is sourced from PubChem (CID 107259740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).