8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione

C15H20N6O2 — CID 16856693

IUPAC8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1
InChIInChI=1S/C15H20N6O2/c1-6-9-8-10(7-2)21(17-9)14-16-12-11(18(14)3)13(22)20(5)15(23)19(12)4/h8H,6-7H2,1-5H3
InChIKeyMBJYILWXLYNWNI-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.28
Rot. Bonds3

About 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione

8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 16856693) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione
PubChem CID16856693
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1
InChIInChI=1S/C15H20N6O2/c1-6-9-8-10(7-2)21(17-9)14-16-12-11(18(14)3)13(22)20(5)15(23)19(12)4/h8H,6-7H2,1-5H3
InChIKeyMBJYILWXLYNWNI-UHFFFAOYSA-N
XLogP0.28
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
CID 16856733
1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 16857373
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16857228
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 42065507
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16856674
8-ethyl-2,4-dimethylpurino[8,7-b][1,3]thiazole-1,3-dione
CID 121224194
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione (CID 16856693) is 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione is CCc1cc(CC)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1.
What is the InChIKey of 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is MBJYILWXLYNWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-6-9-8-10(7-2)21(17-9)14-16-12-11(18(14)3)13(22)20(5)15(23)19(12)4/h8H,6-7H2,1-5H3.
What are the key properties of 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione?
8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 316.37 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-diethylpyrazol-1-yl)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 16856693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).