3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole

C17H19FN2O2 — CID 134519226

IUPAC3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole
SMILESCOCCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C17H19FN2O2/c1-21-10-4-2-6-13-8-9-15-14(12-13)17(18)19-20(15)16-7-3-5-11-22-16/h8-9,12,16H,3-5,7,10-11H2,1H3
InChIKeyKKZPMBBZNMOKHM-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.26
Rot. Bonds3

About 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole

3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole (PubChem CID 134519226) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole
PubChem CID134519226
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole
SMILESCOCCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C17H19FN2O2/c1-21-10-4-2-6-13-8-9-15-14(12-13)17(18)19-20(15)16-7-3-5-11-22-16/h8-9,12,16H,3-5,7,10-11H2,1H3
InChIKeyKKZPMBBZNMOKHM-UHFFFAOYSA-N
XLogP3.26
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole?
The IUPAC name of 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole (CID 134519226) is 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole is COCCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1.
What is the InChIKey of 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole?
The InChIKey is KKZPMBBZNMOKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-21-10-4-2-6-13-8-9-15-14(12-13)17(18)19-20(15)16-7-3-5-11-22-16/h8-9,12,16H,3-5,7,10-11H2,1H3.
What are the key properties of 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole?
3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole has a molecular weight of 302.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methoxybut-1-ynyl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 134519226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).