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

C18H16BrFN2O2 — CID 71295697

IUPACbutyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2ccc(F)cc2)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrFN2O2/c1-2-3-10-24-18(23)22-16-9-6-13(19)11-15(16)17(21-22)12-4-7-14(20)8-5-12/h4-9,11H,2-3,10H2,1H3
InChIKeyZMFXKJRDDOJVQF-UHFFFAOYSA-N
MW391.24 g/mol
LogP5.39
Rot. Bonds4

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

butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate (PubChem CID 71295697) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
PubChem CID71295697
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Namebutyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2ccc(F)cc2)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrFN2O2/c1-2-3-10-24-18(23)22-16-9-6-13(19)11-15(16)17(21-22)12-4-7-14(20)8-5-12/h4-9,11H,2-3,10H2,1H3
InChIKeyZMFXKJRDDOJVQF-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
The IUPAC name of butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate (CID 71295697) is butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate.
What is the SMILES notation for butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
The canonical SMILES for butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate is CCCCOC(=O)n1nc(-c2ccc(F)cc2)c2cc(Br)ccc21.
What is the InChIKey of butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
The InChIKey is ZMFXKJRDDOJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c1-2-3-10-24-18(23)22-16-9-6-13(19)11-15(16)17(21-22)12-4-7-14(20)8-5-12/h4-9,11H,2-3,10H2,1H3.
What are the key properties of butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate?
butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate has a molecular weight of 391.24 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate is sourced from PubChem (CID 71295697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).