1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H15ClN6OS — CID 166332508

IUPAC1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(CSc2nc3c(cnn3Cc3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C17H15ClN6OS/c1-23-14(18)7-12(22-23)10-26-17-20-15-13(16(25)21-17)8-19-24(15)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,20,21,25)
InChIKeyUBMUJHUTBXMRRQ-UHFFFAOYSA-N
MW386.87 g/mol
LogP2.85
Rot. Bonds5

About 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166332508) has the molecular formula C17H15ClN6OS and a molecular weight of 386.87 g/mol. Its IUPAC name is 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166332508
Molecular FormulaC17H15ClN6OS
Molecular Weight386.87 g/mol
Exact Mass386.07
IUPAC Name1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(CSc2nc3c(cnn3Cc3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C17H15ClN6OS/c1-23-14(18)7-12(22-23)10-26-17-20-15-13(16(25)21-17)8-19-24(15)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,20,21,25)
InChIKeyUBMUJHUTBXMRRQ-UHFFFAOYSA-N
XLogP2.85
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637615
1-benzyl-6-chloro-5-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 10731071
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752881
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135870110
1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752820
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752824
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
6-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135759789
6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137300074
1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135758852

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166332508) is 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1nc(CSc2nc3c(cnn3Cc3ccccc3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UBMUJHUTBXMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6OS/c1-23-14(18)7-12(22-23)10-26-17-20-15-13(16(25)21-17)8-19-24(15)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,20,21,25).
What are the key properties of 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 386.87 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166332508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).