sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide

C13H12N3NaO2S — CID 170901615

IUPACsodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide
SMILES[C-]#Cc1cnc2c(c1)c(C)nn2C1CCS(=O)(=O)C1.[Na+]
InChIInChI=1S/C13H12N3O2S.Na/c1-3-10-6-12-9(2)15-16(13(12)14-7-10)11-4-5-19(17,18)8-11;/h6-7,11H,4-5,8H2,2H3;/q-1;+1
InChIKeyXYDUYSNISNWQDY-UHFFFAOYSA-N
MW297.31 g/mol
LogP-1.96
Rot. Bonds1

About sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide

sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide (PubChem CID 170901615) has the molecular formula C13H12N3NaO2S and a molecular weight of 297.31 g/mol. Its IUPAC name is sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Namesodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide
PubChem CID170901615
Molecular FormulaC13H12N3NaO2S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Namesodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide
SMILES[C-]#Cc1cnc2c(c1)c(C)nn2C1CCS(=O)(=O)C1.[Na+]
InChIInChI=1S/C13H12N3O2S.Na/c1-3-10-6-12-9(2)15-16(13(12)14-7-10)11-4-5-19(17,18)8-11;/h6-7,11H,4-5,8H2,2H3;/q-1;+1
InChIKeyXYDUYSNISNWQDY-UHFFFAOYSA-N
XLogP-1.96
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-methoxy-3-methylpyrazolo[3,4-b]quinolin-1-yl)thiolane 1,1-dioxide
CID 124927900
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide
CID 43154808
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897360
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897356
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750

Frequently Asked Questions

What is the IUPAC name of sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide (CID 170901615) is sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide is [C-]#Cc1cnc2c(c1)c(C)nn2C1CCS(=O)(=O)C1.[Na+].
What is the InChIKey of sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide?
The InChIKey is XYDUYSNISNWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3O2S.Na/c1-3-10-6-12-9(2)15-16(13(12)14-7-10)11-4-5-19(17,18)8-11;/h6-7,11H,4-5,8H2,2H3;/q-1;+1.
What are the key properties of sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide?
sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide has a molecular weight of 297.31 g/mol, XLogP of -1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 170901615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).