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

C19H20FN3O2 — CID 22260694

IUPACtert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN)ccc21
InChIInChI=1S/C19H20FN3O2/c1-19(2,3)25-18(24)23-16-8-7-12(11-21)9-15(16)17(22-23)13-5-4-6-14(20)10-13/h4-10H,11,21H2,1-3H3
InChIKeyIWQZQYKOMVJJKD-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.08
Rot. Bonds2

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

tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate (PubChem CID 22260694) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate
PubChem CID22260694
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Nametert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN)ccc21
InChIInChI=1S/C19H20FN3O2/c1-19(2,3)25-18(24)23-16-8-7-12(11-21)9-15(16)17(22-23)13-5-4-6-14(20)10-13/h4-10H,11,21H2,1-3H3
InChIKeyIWQZQYKOMVJJKD-UHFFFAOYSA-N
XLogP4.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate (CID 22260694) is tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN)ccc21.
What is the InChIKey of tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
The InChIKey is IWQZQYKOMVJJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-19(2,3)25-18(24)23-16-8-7-12(11-21)9-15(16)17(22-23)13-5-4-6-14(20)10-13/h4-10H,11,21H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate?
tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-3-(3-fluorophenyl)indazole-1-carboxylate is sourced from PubChem (CID 22260694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).