4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol

C16H17FN2O2 — CID 66793278

IUPAC4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2c(cnn2C2CCCCO2)c1F
InChIInChI=1S/C16H17FN2O2/c17-16-12(5-1-3-9-20)7-8-14-13(16)11-18-19(14)15-6-2-4-10-21-15/h7-8,11,15,20H,2-4,6,9-10H2
InChIKeyOZSPPWIXPXMPML-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.61
Rot. Bonds2

About 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol

4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol (PubChem CID 66793278) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
PubChem CID66793278
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2c(cnn2C2CCCCO2)c1F
InChIInChI=1S/C16H17FN2O2/c17-16-12(5-1-3-9-20)7-8-14-13(16)11-18-19(14)15-6-2-4-10-21-15/h7-8,11,15,20H,2-4,6,9-10H2
InChIKeyOZSPPWIXPXMPML-UHFFFAOYSA-N
XLogP2.61
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol (CID 66793278) is 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol is OCCC#Cc1ccc2c(cnn2C2CCCCO2)c1F.
What is the InChIKey of 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
The InChIKey is OZSPPWIXPXMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-16-12(5-1-3-9-20)7-8-14-13(16)11-18-19(14)15-6-2-4-10-21-15/h7-8,11,15,20H,2-4,6,9-10H2.
What are the key properties of 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol has a molecular weight of 288.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 66793278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).