4-ethynyl-1-(oxan-2-yl)indazole

C14H14N2O — CID 155167654

IUPAC4-ethynyl-1-(oxan-2-yl)indazole
SMILESC#Cc1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H14N2O/c1-2-11-6-5-7-13-12(11)10-15-16(13)14-8-3-4-9-17-14/h1,5-7,10,14H,3-4,8-9H2
InChIKeyNFBSMKNKOXRQCV-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.72
Rot. Bonds1

About 4-ethynyl-1-(oxan-2-yl)indazole

4-ethynyl-1-(oxan-2-yl)indazole (PubChem CID 155167654) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-ethynyl-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-ethynyl-1-(oxan-2-yl)indazole
PubChem CID155167654
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-ethynyl-1-(oxan-2-yl)indazole
SMILESC#Cc1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H14N2O/c1-2-11-6-5-7-13-12(11)10-15-16(13)14-8-3-4-9-17-14/h1,5-7,10,14H,3-4,8-9H2
InChIKeyNFBSMKNKOXRQCV-UHFFFAOYSA-N
XLogP2.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.72
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

6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
1-[(2S)-oxan-2-yl]indazole
CID 124562379
5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole
CID 170984358
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
CID 66793278
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
benzyl N-[[1-(oxan-2-yl)indazole-4-carbonyl]amino]carbamate
CID 155167792
3-chloro-1-(oxan-2-yl)indazole
CID 66909910

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(oxan-2-yl)indazole?
The IUPAC name of 4-ethynyl-1-(oxan-2-yl)indazole (CID 155167654) is 4-ethynyl-1-(oxan-2-yl)indazole.
What is the SMILES notation for 4-ethynyl-1-(oxan-2-yl)indazole?
The canonical SMILES for 4-ethynyl-1-(oxan-2-yl)indazole is C#Cc1cccc2c1cnn2C1CCCCO1.
What is the InChIKey of 4-ethynyl-1-(oxan-2-yl)indazole?
The InChIKey is NFBSMKNKOXRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-2-11-6-5-7-13-12(11)10-15-16(13)14-8-3-4-9-17-14/h1,5-7,10,14H,3-4,8-9H2.
What are the key properties of 4-ethynyl-1-(oxan-2-yl)indazole?
4-ethynyl-1-(oxan-2-yl)indazole has a molecular weight of 226.28 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(oxan-2-yl)indazole is sourced from PubChem (CID 155167654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).