tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate

C16H16FIN4O2 — CID 118077581

IUPACtert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
SMILESCn1cc(-c2cc(F)c3c(c2)c(I)nn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H16FIN4O2/c1-16(2,3)24-15(23)22-13-11(14(18)20-22)5-9(6-12(13)17)10-7-19-21(4)8-10/h5-8H,1-4H3
InChIKeyUDDAICSMXDATKO-UHFFFAOYSA-N
MW442.23 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate

tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (PubChem CID 118077581) has the molecular formula C16H16FIN4O2 and a molecular weight of 442.23 g/mol. Its IUPAC name is tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
PubChem CID118077581
Molecular FormulaC16H16FIN4O2
Molecular Weight442.23 g/mol
Exact Mass442.03
IUPAC Nametert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
SMILESCn1cc(-c2cc(F)c3c(c2)c(I)nn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H16FIN4O2/c1-16(2,3)24-15(23)22-13-11(14(18)20-22)5-9(6-12(13)17)10-7-19-21(4)8-10/h5-8H,1-4H3
InChIKeyUDDAICSMXDATKO-UHFFFAOYSA-N
XLogP3.96
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (CID 118077581) is tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is Cn1cc(-c2cc(F)c3c(c2)c(I)nn3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The InChIKey is UDDAICSMXDATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN4O2/c1-16(2,3)24-15(23)22-13-11(14(18)20-22)5-9(6-12(13)17)10-7-19-21(4)8-10/h5-8H,1-4H3.
What are the key properties of tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate has a molecular weight of 442.23 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 118077581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).