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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Related Compounds

Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
1h-Indazole-1-carboxylic acid,5-(azidomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260873
1h-Indazole-1-carboxylic acid,3-(3-fluorophenyl)-5-(iodomethyl)-,1,1-dimethylethyl ester
CID 22261074
1-{5-(1-Acetyl-1H-pyrazol-4-yl)-6-fluoro-3-[(E)-2-(4-fluorophenyl)vinyl]-1H-indazol-1-yl}ethanone
CID 60034773
5-(3-{[[2-(tert-Butoxycarbonyl-methyl-amino)-ethyl]-(3-fluoro-benzyl)-amino]-methyl}-4-fluoro-phenyl)-indazole-1-carboxylic acid tert-butyl ester
CID 68747416
5-{4-Fluoro-3-[(3-pyrrolidin-1-yl-propylamino)-methyl]-phenyl}-indazole-1-carboxylic acid tert-butyl ester
CID 68750572
1-[4-[1-Acetyl-6-fluoro-3-[2-(4-fluorophenyl)ethenyl]indazol-5-yl]pyrazol-1-yl]ethanone
CID 68933200
Tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate
CID 69497470
Tert-butyl 5-(aminomethyl)-6-fluoroindazole-1-carboxylate
CID 70644032
1-Boc-7-fluoro-1H-indazole
CID 71432782

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).