tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate

C19H18FN5O2 — CID 22260873

IUPACtert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN=[N+]=[N-])ccc21
InChIInChI=1S/C19H18FN5O2/c1-19(2,3)27-18(26)25-16-8-7-12(11-22-24-21)9-15(16)17(23-25)13-5-4-6-14(20)10-13/h4-10H,11H2,1-3H3
InChIKeyMAILVCHGRPZLEA-UHFFFAOYSA-N
MW367.38 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate

tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate (PubChem CID 22260873) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate
PubChem CID22260873
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Nametert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN=[N+]=[N-])ccc21
InChIInChI=1S/C19H18FN5O2/c1-19(2,3)27-18(26)25-16-8-7-12(11-22-24-21)9-15(16)17(23-25)13-5-4-6-14(20)10-13/h4-10H,11H2,1-3H3
InChIKeyMAILVCHGRPZLEA-UHFFFAOYSA-N
XLogP5.44
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(3-(3-fluorophenyl)-1H-indazol-1-yl)acetate
CID 49835858
Methyl 2-[3-(2-fluorophenyl)indazol-1-yl]acetate
CID 73505836
tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296396
3-(Bromomethyl)-1H-indazole, N1-BOC protected
CID 10804951
Methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate
CID 134611917
Methyl 2-(6-fluoro-3-phenylindazol-1-yl)acetate
CID 49835815
Methyl 2-[3-(4-fluorophenyl)indazol-1-yl]acetate
CID 49835876
Methyl 2-(5-fluoro-3-phenyl-1H-indazol-1-yl)acetate
CID 49835889
Tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate
CID 155410732
Methyl 2-[3-(3-methylphenyl)indazol-1-yl]acetate
CID 49835823
tert-butyl 3-iodo-1H-indazole-1-carboxylate
CID 11473390
tert-Butyl 5-fluoro-1H-indazole-1-carboxylate
CID 58560627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate (CID 22260873) is tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN=[N+]=[N-])ccc21.
What is the InChIKey of tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
The InChIKey is MAILVCHGRPZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-19(2,3)27-18(26)25-16-8-7-12(11-22-24-21)9-15(16)17(23-25)13-5-4-6-14(20)10-13/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(azidomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate is sourced from PubChem (CID 22260873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).