6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C14H13ClN4OS2 — CID 137211377

IUPAC6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCC(CCl)Sc2ccccc2)nc2[nH]ncc12
InChIInChI=1S/C14H13ClN4OS2/c15-6-10(22-9-4-2-1-3-5-9)8-21-14-17-12-11(7-16-19-12)13(20)18-14/h1-5,7,10H,6,8H2,(H2,16,17,18,19,20)
InChIKeyYIHCGDGFTPIKNP-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.14
Rot. Bonds6

About 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137211377) has the molecular formula C14H13ClN4OS2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137211377
Molecular FormulaC14H13ClN4OS2
Molecular Weight352.87 g/mol
Exact Mass352.02
IUPAC Name6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCC(CCl)Sc2ccccc2)nc2[nH]ncc12
InChIInChI=1S/C14H13ClN4OS2/c15-6-10(22-9-4-2-1-3-5-9)8-21-14-17-12-11(7-16-19-12)13(20)18-14/h1-5,7,10H,6,8H2,(H2,16,17,18,19,20)
InChIKeyYIHCGDGFTPIKNP-UHFFFAOYSA-N
XLogP3.14
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135472828
6-(3-hydroxypropylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 136833692
6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 136739094
N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831530
N,N-diethyl-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135472826
6-(dichloromethyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137258011
6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 140917629
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831501
6-[[2-(1H-indol-3-yl)-2-phenylethyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137272002
6-[(4-ethylphenyl)methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137262862
6-(dimethylamino)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135403384

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 137211377) is 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCC(CCl)Sc2ccccc2)nc2[nH]ncc12.
What is the InChIKey of 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YIHCGDGFTPIKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS2/c15-6-10(22-9-4-2-1-3-5-9)8-21-14-17-12-11(7-16-19-12)13(20)18-14/h1-5,7,10H,6,8H2,(H2,16,17,18,19,20).
What are the key properties of 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 352.87 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137211377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).