1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

C17H14N6O5S — CID 156762483

IUPAC1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2cnc3c(=O)[nH]c(-n4cc(C(=O)O)cn4)nc32)cc1
InChIInChI=1S/C17H14N6O5S/c1-29(27,28)12-4-2-10(3-5-12)7-22-9-18-13-14(22)20-17(21-15(13)24)23-8-11(6-19-23)16(25)26/h2-6,8-9H,7H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyWBERCIVJXXIMHI-UHFFFAOYSA-N
MW414.40 g/mol
LogP0.46
Rot. Bonds5

About 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762483) has the molecular formula C17H14N6O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762483
Molecular FormulaC17H14N6O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2cnc3c(=O)[nH]c(-n4cc(C(=O)O)cn4)nc32)cc1
InChIInChI=1S/C17H14N6O5S/c1-29(27,28)12-4-2-10(3-5-12)7-22-9-18-13-14(22)20-17(21-15(13)24)23-8-11(6-19-23)16(25)26/h2-6,8-9H,7H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyWBERCIVJXXIMHI-UHFFFAOYSA-N
XLogP0.46
TPSA152.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762483) is 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is CS(=O)(=O)c1ccc(Cn2cnc3c(=O)[nH]c(-n4cc(C(=O)O)cn4)nc32)cc1.
What is the InChIKey of 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is WBERCIVJXXIMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S/c1-29(27,28)12-4-2-10(3-5-12)7-22-9-18-13-14(22)20-17(21-15(13)24)23-8-11(6-19-23)16(25)26/h2-6,8-9H,7H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).