tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate

C18H16BrFN2O2 — CID 71295502

IUPACtert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrFN2O2/c1-18(2,3)24-17(23)22-15-9-6-12(19)10-14(15)16(21-22)11-4-7-13(20)8-5-11/h4-10H,1-3H3
InChIKeyHMYDUJCCJOVMAX-UHFFFAOYSA-N
MW391.24 g/mol
LogP5.39
Rot. Bonds1

About tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate

tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate (PubChem CID 71295502) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
PubChem CID71295502
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Nametert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrFN2O2/c1-18(2,3)24-17(23)22-15-9-6-12(19)10-14(15)16(21-22)11-4-7-13(20)8-5-11/h4-10H,1-3H3
InChIKeyHMYDUJCCJOVMAX-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.24
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate (CID 71295502) is tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
The InChIKey is HMYDUJCCJOVMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c1-18(2,3)24-17(23)22-15-9-6-12(19)10-14(15)16(21-22)11-4-7-13(20)8-5-11/h4-10H,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate has a molecular weight of 391.24 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate is sourced from PubChem (CID 71295502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).