tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate

C19H17FIN3O4 — CID 58374288

IUPACtert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cc3ccc(I)cc3F)c([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17FIN3O4/c1-19(2,3)28-18(25)23-16-6-7-17(24(26)27)13(14(16)10-22-23)8-11-4-5-12(21)9-15(11)20/h4-7,9-10H,8H2,1-3H3
InChIKeyNNALRZONAKEUQN-UHFFFAOYSA-N
MW497.26 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate

tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate (PubChem CID 58374288) has the molecular formula C19H17FIN3O4 and a molecular weight of 497.26 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate
PubChem CID58374288
Molecular FormulaC19H17FIN3O4
Molecular Weight497.26 g/mol
Exact Mass497.02
IUPAC Nametert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cc3ccc(I)cc3F)c([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17FIN3O4/c1-19(2,3)28-18(25)23-16-6-7-17(24(26)27)13(14(16)10-22-23)8-11-4-5-12(21)9-15(11)20/h4-7,9-10H,8H2,1-3H3
InChIKeyNNALRZONAKEUQN-UHFFFAOYSA-N
XLogP5.06
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 3-iodo-5-nitro-1H-indazole-1-carboxylate
CID 46835639
tert-butyl 4-nitro-1H-indazole-1-carboxylate
CID 59233580
1h-Indazole-1-carboxylic acid,3-(3-fluorophenyl)-5-nitro-,1,1-dimethylethyl ester
CID 22260879
1-([3-(4-fluorophenyl)-5-nitro(1H-indazolyl)]methoxy}-2-methoxyethane
CID 22479987
3-(3-Fluorophenyl)-5-nitroindazole-1-carboxylic acid
CID 22927237
1-(6-Fluoro-5-nitroindazol-1-yl)ethanone
CID 23070175
Ethyl 6-fluoro-4-nitroindazole-1-carboxylate
CID 58093497
Tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
CID 58374313
Tert-butyl 5-amino-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
CID 58374332
4-(2-Fluoro-4-iodo-phenylamino)-5-nitro-indazole-1-carboxylic acid tert-butyl ester
CID 67083679
tert-Butyl 3-[1-(4-fluorophenyl)-1H-indazol-4-yl]-1-methylpropylcarbamate
CID 68921369
tert-butyl (1S)-3-[1-(4-fluorophenyl)-1H-indazol-4-yl]-1-methylpropylcarbamate
CID 86630231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate (CID 58374288) is tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Cc3ccc(I)cc3F)c([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate?
The InChIKey is NNALRZONAKEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3O4/c1-19(2,3)28-18(25)23-16-6-7-17(24(26)27)13(14(16)10-22-23)8-11-4-5-12(21)9-15(11)20/h4-7,9-10H,8H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate?
tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate has a molecular weight of 497.26 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate is sourced from PubChem (CID 58374288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).