3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate

C16H20N4O4S — CID 162338575

IUPAC3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
SMILESNSc1ccc(-c2nn(C3CCOC3)c3cc[nH]c(=O)c23)cc1.O.O
InChIInChI=1S/C16H16N4O2S.2H2O/c17-23-12-3-1-10(2-4-12)15-14-13(5-7-18-16(14)21)20(19-15)11-6-8-22-9-11;;/h1-5,7,11H,6,8-9,17H2,(H,18,21);2*1H2
InChIKeyHIBSJXIVGUUHBI-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.67
Rot. Bonds3

About 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate

3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate (PubChem CID 162338575) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate.

Molecular Properties

Compound Name3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
PubChem CID162338575
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
SMILESNSc1ccc(-c2nn(C3CCOC3)c3cc[nH]c(=O)c23)cc1.O.O
InChIInChI=1S/C16H16N4O2S.2H2O/c17-23-12-3-1-10(2-4-12)15-14-13(5-7-18-16(14)21)20(19-15)11-6-8-22-9-11;;/h1-5,7,11H,6,8-9,17H2,(H,18,21);2*1H2
InChIKeyHIBSJXIVGUUHBI-UHFFFAOYSA-N
XLogP0.67
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137160756
3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
CID 162337107
3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
CID 162317774
3-anilino-1-[(3R)-oxan-3-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144712822
azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate
CID 162311010
4-[1-(oxetan-3-ylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]benzenesulfonamide
CID 137010796
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288673
1-(2,2-dimethylcyclopentyl)-3-(4-morpholin-4-ylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137010576
3-(1-cyclopentyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)benzonitrile
CID 137010645
3-(1-cyclopentyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)benzamide
CID 137010699
3-amino-1-piperidin-4-yl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 142728717
1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288520

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The IUPAC name of 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate (CID 162338575) is 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate.
What is the SMILES notation for 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The canonical SMILES for 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate is NSc1ccc(-c2nn(C3CCOC3)c3cc[nH]c(=O)c23)cc1.O.O.
What is the InChIKey of 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The InChIKey is HIBSJXIVGUUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S.2H2O/c17-23-12-3-1-10(2-4-12)15-14-13(5-7-18-16(14)21)20(19-15)11-6-8-22-9-11;;/h1-5,7,11H,6,8-9,17H2,(H,18,21);2*1H2.
What are the key properties of 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate has a molecular weight of 364.43 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate is sourced from PubChem (CID 162338575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).