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

C16H18N2O2 — CID 66793408

IUPAC4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C16H18N2O2/c19-9-3-1-5-13-7-8-15-14(11-13)12-17-18(15)16-6-2-4-10-20-16/h7-8,11-12,16,19H,2-4,6,9-10H2
InChIKeyRNMOCLDYOMDSOC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.47
Rot. Bonds2

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

4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol (PubChem CID 66793408) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
PubChem CID66793408
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C16H18N2O2/c19-9-3-1-5-13-7-8-15-14(11-13)12-17-18(15)16-6-2-4-10-20-16/h7-8,11-12,16,19H,2-4,6,9-10H2
InChIKeyRNMOCLDYOMDSOC-UHFFFAOYSA-N
XLogP2.47
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.47
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-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol (CID 66793408) is 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol is OCCC#Cc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
The InChIKey is RNMOCLDYOMDSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-9-3-1-5-13-7-8-15-14(11-13)12-17-18(15)16-6-2-4-10-20-16/h7-8,11-12,16,19H,2-4,6,9-10H2.
What are the key properties of 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol?
4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol has a molecular weight of 270.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 66793408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).