3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole

C26H21FN2O — CID 22480208

IUPAC3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
SMILESFc1ccc(-c2nn(C3CCCCO3)c3ccc(C#Cc4ccccc4)cc23)cc1
InChIInChI=1S/C26H21FN2O/c27-22-14-12-21(13-15-22)26-23-18-20(10-9-19-6-2-1-3-7-19)11-16-24(23)29(28-26)25-8-4-5-17-30-25/h1-3,6-7,11-16,18,25H,4-5,8,17H2
InChIKeyAHRGPPBJAIJJJY-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.94
Rot. Bonds2

About 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole

3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole (PubChem CID 22480208) has the molecular formula C26H21FN2O and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
PubChem CID22480208
Molecular FormulaC26H21FN2O
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Name3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
SMILESFc1ccc(-c2nn(C3CCCCO3)c3ccc(C#Cc4ccccc4)cc23)cc1
InChIInChI=1S/C26H21FN2O/c27-22-14-12-21(13-15-22)26-23-18-20(10-9-19-6-2-1-3-7-19)11-16-24(23)29(28-26)25-8-4-5-17-30-25/h1-3,6-7,11-16,18,25H,4-5,8,17H2
InChIKeyAHRGPPBJAIJJJY-UHFFFAOYSA-N
XLogP5.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
CID 22480234
3-(4-chlorophenyl)-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480117
1-(oxan-2-yl)-3-pyridin-3-ylindazole-5-carbonitrile
CID 22479759
3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480050
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
1-(oxan-2-yl)-3-[6-(2-pyridin-2-ylethoxy)naphthalen-2-yl]indazole-5-carbonitrile
CID 68905849
1-(oxan-2-yl)-3-[6-(pyrrolidine-1-carbonyl)naphthalen-2-yl]indazole-5-carbonitrile
CID 68908077
5-chloro-1-(oxan-2-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridine
CID 172739208
3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
CID 69454397
5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-(2H-triazol-4-yl)indazole
CID 170648947
N-[3-[5-cyano-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-(2,3-dihydro-1H-inden-2-yl)formamide
CID 87828255
N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide
CID 22479758

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole?
The IUPAC name of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole (CID 22480208) is 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole is Fc1ccc(-c2nn(C3CCCCO3)c3ccc(C#Cc4ccccc4)cc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole?
The InChIKey is AHRGPPBJAIJJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O/c27-22-14-12-21(13-15-22)26-23-18-20(10-9-19-6-2-1-3-7-19)11-16-24(23)29(28-26)25-8-4-5-17-30-25/h1-3,6-7,11-16,18,25H,4-5,8,17H2.
What are the key properties of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole?
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole has a molecular weight of 396.47 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole is sourced from PubChem (CID 22480208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).