8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione

C14H18N6O2 — CID 647430

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1
InChIInChI=1S/C14H18N6O2/c1-7(2)19-10-11(18(5)14(22)16-12(10)21)15-13(19)20-9(4)6-8(3)17-20/h6-7H,1-5H3,(H,16,21,22)
InChIKeyKQCLTRMGEJZLQR-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.81
Rot. Bonds2

About 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 647430) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
PubChem CID647430
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1
InChIInChI=1S/C14H18N6O2/c1-7(2)19-10-11(18(5)14(22)16-12(10)21)15-13(19)20-9(4)6-8(3)17-20/h6-7H,1-5H3,(H,16,21,22)
InChIKeyKQCLTRMGEJZLQR-UHFFFAOYSA-N
XLogP0.81
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.81
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-methyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione (CID 647430) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is KQCLTRMGEJZLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-7(2)19-10-11(18(5)14(22)16-12(10)21)15-13(19)20-9(4)6-8(3)17-20/h6-7H,1-5H3,(H,16,21,22).
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 302.34 g/mol, XLogP of 0.81, 2 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-methyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 647430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).