4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole

C21H13BrFN3O — CID 59272954

IUPAC4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole
SMILES[C-]#[N+]c1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1
InChIInChI=1S/C21H13BrFN3O/c1-24-15-9-18(22)17-12-25-26(20(17)10-15)16-7-8-21(19(23)11-16)27-13-14-5-3-2-4-6-14/h2-12H,13H2
InChIKeyUHGPZYQLPCCQPH-UHFFFAOYSA-N
MW422.26 g/mol
LogP6.06
Rot. Bonds4

About 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole

4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole (PubChem CID 59272954) has the molecular formula C21H13BrFN3O and a molecular weight of 422.26 g/mol. Its IUPAC name is 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole.

Molecular Properties

Compound Name4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole
PubChem CID59272954
Molecular FormulaC21H13BrFN3O
Molecular Weight422.26 g/mol
Exact Mass421.02
IUPAC Name4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole
SMILES[C-]#[N+]c1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1
InChIInChI=1S/C21H13BrFN3O/c1-24-15-9-18(22)17-12-25-26(20(17)10-15)16-7-8-21(19(23)11-16)27-13-14-5-3-2-4-6-14/h2-12H,13H2
InChIKeyUHGPZYQLPCCQPH-UHFFFAOYSA-N
XLogP6.06
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole?
The IUPAC name of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole (CID 59272954) is 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole.
What is the SMILES notation for 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole?
The canonical SMILES for 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole is [C-]#[N+]c1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1.
What is the InChIKey of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole?
The InChIKey is UHGPZYQLPCCQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFN3O/c1-24-15-9-18(22)17-12-25-26(20(17)10-15)16-7-8-21(19(23)11-16)27-13-14-5-3-2-4-6-14/h2-12H,13H2.
What are the key properties of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole?
4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole has a molecular weight of 422.26 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-isocyanoindazole is sourced from PubChem (CID 59272954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).