3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

C20H17N3O4 — CID 136645779

IUPAC3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESC#Cc1nn(C2CCCCO2)c2nc(-c3ccc(O)cc3)cc(C(=O)O)c12
InChIInChI=1S/C20H17N3O4/c1-2-15-18-14(20(25)26)11-16(12-6-8-13(24)9-7-12)21-19(18)23(22-15)17-5-3-4-10-27-17/h1,6-9,11,17,24H,3-5,10H2,(H,25,26)
InChIKeyGTHNEZBXFYSEBF-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.18
Rot. Bonds3

About 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 136645779) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID136645779
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESC#Cc1nn(C2CCCCO2)c2nc(-c3ccc(O)cc3)cc(C(=O)O)c12
InChIInChI=1S/C20H17N3O4/c1-2-15-18-14(20(25)26)11-16(12-6-8-13(24)9-7-12)21-19(18)23(22-15)17-5-3-4-10-27-17/h1,6-9,11,17,24H,3-5,10H2,(H,25,26)
InChIKeyGTHNEZBXFYSEBF-UHFFFAOYSA-N
XLogP3.18
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 137048839
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 59408776
5-bromo-1-(oxan-2-yl)-3-phenylpyrazole
CID 142770509
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
ethyl 3-(4-ethylphenyl)-6-[6-(methanesulfonamido)-3-pyridinyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 155684740
3-cyclopropyl-6-phenyl-1-propylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 19620013
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
1-(oxan-2-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]indazole-4-carboxylic acid
CID 155167536
[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55522948

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 136645779) is 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is C#Cc1nn(C2CCCCO2)c2nc(-c3ccc(O)cc3)cc(C(=O)O)c12.
What is the InChIKey of 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is GTHNEZBXFYSEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-15-18-14(20(25)26)11-16(12-6-8-13(24)9-7-12)21-19(18)23(22-15)17-5-3-4-10-27-17/h1,6-9,11,17,24H,3-5,10H2,(H,25,26).
What are the key properties of 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 136645779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).