3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid

C12H15N3O3S — CID 165450130

IUPAC3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid
SMILESCc1nn(C2CCOCC2)c2ncc(S(=O)O)cc12
InChIInChI=1S/C12H15N3O3S/c1-8-11-6-10(19(16)17)7-13-12(11)15(14-8)9-2-4-18-5-3-9/h6-7,9H,2-5H2,1H3,(H,16,17)
InChIKeyPHSJCXHZVNCKIL-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.67
Rot. Bonds2

About 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid

3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid (PubChem CID 165450130) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid.

Molecular Properties

Compound Name3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid
PubChem CID165450130
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid
SMILESCc1nn(C2CCOCC2)c2ncc(S(=O)O)cc12
InChIInChI=1S/C12H15N3O3S/c1-8-11-6-10(19(16)17)7-13-12(11)15(14-8)9-2-4-18-5-3-9/h6-7,9H,2-5H2,1H3,(H,16,17)
InChIKeyPHSJCXHZVNCKIL-UHFFFAOYSA-N
XLogP1.67
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 145131024
3-methyl-N-(4-methylphenyl)-1-piperidin-4-ylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 135253218
3-methyl-1-(oxan-4-yl)thieno[3,2-d]pyrazole
CID 141129709
5-methyl-4-[[3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-2-carbonitrile
CID 155365271
sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide
CID 170901615
N-methylcyclohexanamine;3-methyl-1-(oxan-4-yl)thieno[3,2-d]pyrazole-5-carbaldehyde
CID 143163396
3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 155365359
3-methyl-1-(oxan-4-yl)-N-[4-(oxan-4-yl)cyclohexyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 71768828
1,3-dimethyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 86956967
1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid
CID 114695894
(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide
CID 97229365
6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 162716275

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid?
The IUPAC name of 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid (CID 165450130) is 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid.
What is the SMILES notation for 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid?
The canonical SMILES for 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid is Cc1nn(C2CCOCC2)c2ncc(S(=O)O)cc12.
What is the InChIKey of 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid?
The InChIKey is PHSJCXHZVNCKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-11-6-10(19(16)17)7-13-12(11)15(14-8)9-2-4-18-5-3-9/h6-7,9H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid?
3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid has a molecular weight of 281.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-5-sulfinic acid is sourced from PubChem (CID 165450130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).