3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid

C15H14N2O3 — CID 124673269

IUPAC3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
SMILESC#Cc1nn([C@@H]2CCCCO2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C15H14N2O3/c1-2-12-11-9-10(15(18)19)6-7-13(11)17(16-12)14-5-3-4-8-20-14/h1,6-7,9,14H,3-5,8H2,(H,18,19)/t14-/m0/s1
InChIKeyXDDCFFKRVNMDPE-AWEZNQCLSA-N
MW270.29 g/mol
LogP2.41
Rot. Bonds2

About 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid

3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid (PubChem CID 124673269) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
PubChem CID124673269
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
SMILESC#Cc1nn([C@@H]2CCCCO2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C15H14N2O3/c1-2-12-11-9-10(15(18)19)6-7-13(11)17(16-12)14-5-3-4-8-20-14/h1,6-7,9,14H,3-5,8H2,(H,18,19)/t14-/m0/s1
InChIKeyXDDCFFKRVNMDPE-AWEZNQCLSA-N
XLogP2.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
CID 170434622
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
CID 22480234
3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 136645779
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
CID 129411061
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
1-(oxan-2-yl)-5-pyridin-3-ylindazole-3-carboxylic acid
CID 86679701
(6-chloropyridazin-3-yl)-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]methanone
CID 167294821
1-(oxan-2-yl)-3-[6-(pyrrolidine-1-carbonyl)naphthalen-2-yl]indazole-5-carbonitrile
CID 68908077
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
CID 170434649

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid?
The IUPAC name of 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid (CID 124673269) is 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid?
The canonical SMILES for 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid is C#Cc1nn([C@@H]2CCCCO2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid?
The InChIKey is XDDCFFKRVNMDPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-2-12-11-9-10(15(18)19)6-7-13(11)17(16-12)14-5-3-4-8-20-14/h1,6-7,9,14H,3-5,8H2,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid?
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid is sourced from PubChem (CID 124673269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).