5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C17H13ClN5OS+ — CID 4091900

IUPAC5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2cccc[nH+]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5OS/c18-11-4-6-13(7-5-11)23-16(24)14-9-20-22-15(14)21-17(23)25-10-12-3-1-2-8-19-12/h1-9H,10H2,(H,20,22)/p+1
InChIKeyKXQPZSQQZVLAOV-UHFFFAOYSA-O
MW370.85 g/mol
LogP2.87
Rot. Bonds4

About 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4091900) has the molecular formula C17H13ClN5OS+ and a molecular weight of 370.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4091900
Molecular FormulaC17H13ClN5OS+
Molecular Weight370.85 g/mol
Exact Mass370.05
IUPAC Name5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2cccc[nH+]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5OS/c18-11-4-6-13(7-5-11)23-16(24)14-9-20-22-15(14)21-17(23)25-10-12-3-1-2-8-19-12/h1-9H,10H2,(H,20,22)/p+1
InChIKeyKXQPZSQQZVLAOV-UHFFFAOYSA-O
XLogP2.87
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3530665
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4070431
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(4-chlorophenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4073559
5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4052973
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
N-[(2R)-1-hydroxypropan-2-yl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 40612898
2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 3303853

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4091900) is 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2nc(SCc2cccc[nH+]2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KXQPZSQQZVLAOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12ClN5OS/c18-11-4-6-13(7-5-11)23-16(24)14-9-20-22-15(14)21-17(23)25-10-12-3-1-2-8-19-12/h1-9H,10H2,(H,20,22)/p+1.
What are the key properties of 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 370.85 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4091900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).