2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid

C15H14N4O3S — CID 135473768

IUPAC2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)O)nc32)cc1C
InChIInChI=1S/C15H14N4O3S/c1-8-3-4-10(5-9(8)2)19-13-11(6-16-19)14(22)18-15(17-13)23-7-12(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyZRGXSUQTMJKUJA-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.90
Rot. Bonds4

About 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid

2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid (PubChem CID 135473768) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
PubChem CID135473768
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)O)nc32)cc1C
InChIInChI=1S/C15H14N4O3S/c1-8-3-4-10(5-9(8)2)19-13-11(6-16-19)14(22)18-15(17-13)23-7-12(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyZRGXSUQTMJKUJA-UHFFFAOYSA-N
XLogP1.90
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135445075
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
methyl (2R)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833806
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
N-methyl-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637970
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637879

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid (CID 135473768) is 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid is Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)O)nc32)cc1C.
What is the InChIKey of 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
The InChIKey is ZRGXSUQTMJKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-8-3-4-10(5-9(8)2)19-13-11(6-16-19)14(22)18-15(17-13)23-7-12(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H,17,18,22).
What are the key properties of 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135473768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).