5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H17ClN4OS — CID 3609695

IUPAC5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)ccc1Cl
InChIInChI=1S/C20H17ClN4OS/c1-12-5-3-4-6-14(12)11-27-20-23-18-16(10-22-24-18)19(26)25(20)15-7-8-17(21)13(2)9-15/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyBAWUOPRMNZTGGH-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.67
Rot. Bonds4

About 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3609695) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3609695
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)ccc1Cl
InChIInChI=1S/C20H17ClN4OS/c1-12-5-3-4-6-14(12)11-27-20-23-18-16(10-22-24-18)19(26)25(20)15-7-8-17(21)13(2)9-15/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyBAWUOPRMNZTGGH-UHFFFAOYSA-N
XLogP4.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.67
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
2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4052814
5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4091900
6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135472828
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
5-(3,4-dimethylphenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4128020
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
2-[[5-(2-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 4195030
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3660907
N-(4-chlorophenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4073559
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3609695) is 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BAWUOPRMNZTGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-12-5-3-4-6-14(12)11-27-20-23-18-16(10-22-24-18)19(26)25(20)15-7-8-17(21)13(2)9-15/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3609695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).