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

C19H18N6O5S — CID 156762414

IUPACethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3c(ncn3Cc3ccc(S(C)(=O)=O)cc3)c(=O)[nH]2)c1
InChIInChI=1S/C19H18N6O5S/c1-3-30-18(27)13-8-21-25(10-13)19-22-16-15(17(26)23-19)20-11-24(16)9-12-4-6-14(7-5-12)31(2,28)29/h4-8,10-11H,3,9H2,1-2H3,(H,22,23,26)
InChIKeyPFIKAXALBOCJAU-UHFFFAOYSA-N
MW442.46 g/mol
LogP0.93
Rot. Bonds6

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

ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762414) has the molecular formula C19H18N6O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
PubChem CID156762414
Molecular FormulaC19H18N6O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Nameethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3c(ncn3Cc3ccc(S(C)(=O)=O)cc3)c(=O)[nH]2)c1
InChIInChI=1S/C19H18N6O5S/c1-3-30-18(27)13-8-21-25(10-13)19-22-16-15(17(26)23-19)20-11-24(16)9-12-4-6-14(7-5-12)31(2,28)29/h4-8,10-11H,3,9H2,1-2H3,(H,22,23,26)
InChIKeyPFIKAXALBOCJAU-UHFFFAOYSA-N
XLogP0.93
TPSA141.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate (CID 156762414) is ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3c(ncn3Cc3ccc(S(C)(=O)=O)cc3)c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
The InChIKey is PFIKAXALBOCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5S/c1-3-30-18(27)13-8-21-25(10-13)19-22-16-15(17(26)23-19)20-11-24(16)9-12-4-6-14(7-5-12)31(2,28)29/h4-8,10-11H,3,9H2,1-2H3,(H,22,23,26).
What are the key properties of ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).