5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

C18H19N5O3S — CID 10200093

IUPAC5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
SMILESO=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCCC(O)C1
InChIInChI=1S/C18H19N5O3S/c24-12-7-4-8-22(9-12)17(26)14(11-5-2-1-3-6-11)23-10-19-15-13(18(23)27)16(25)21-20-15/h1-3,5-6,10,12,14,24H,4,7-9H2,(H2,20,21,25)
InChIKeyHOFJDRHSUQAHIZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.35
Rot. Bonds3

About 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 10200093) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
PubChem CID10200093
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
SMILESO=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCCC(O)C1
InChIInChI=1S/C18H19N5O3S/c24-12-7-4-8-22(9-12)17(26)14(11-5-2-1-3-6-11)23-10-19-15-13(18(23)27)16(25)21-20-15/h1-3,5-6,10,12,14,24H,4,7-9H2,(H2,20,21,25)
InChIKeyHOFJDRHSUQAHIZ-UHFFFAOYSA-N
XLogP1.35
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one (CID 10200093) is 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is O=C(C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S)N1CCCC(O)C1.
What is the InChIKey of 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is HOFJDRHSUQAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-12-7-4-8-22(9-12)17(26)14(11-5-2-1-3-6-11)23-10-19-15-13(18(23)27)16(25)21-20-15/h1-3,5-6,10,12,14,24H,4,7-9H2,(H2,20,21,25).
What are the key properties of 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one?
5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 385.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 10200093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).