8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione

C12H14N6O2 — CID 657468

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)n1
InChIInChI=1S/C12H14N6O2/c1-6-5-7(2)18(15-6)11-13-9-8(16(11)3)10(19)14-12(20)17(9)4/h5H,1-4H3,(H,14,19,20)
InChIKeyPJOAXYKGWZLCKO-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.24
Rot. Bonds1

About 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione (PubChem CID 657468) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
PubChem CID657468
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)n1
InChIInChI=1S/C12H14N6O2/c1-6-5-7(2)18(15-6)11-13-9-8(16(11)3)10(19)14-12(20)17(9)4/h5H,1-4H3,(H,14,19,20)
InChIKeyPJOAXYKGWZLCKO-UHFFFAOYSA-N
XLogP-0.24
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione (CID 657468) is 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is PJOAXYKGWZLCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-6-5-7(2)18(15-6)11-13-9-8(16(11)3)10(19)14-12(20)17(9)4/h5H,1-4H3,(H,14,19,20).
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 274.28 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 657468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).