8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione

C9H8N6O2 — CID 136980722

IUPAC8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
SMILESCn1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)n1
InChIInChI=1S/C9H8N6O2/c1-15-3-2-4(14-15)6-10-5-7(11-6)12-9(17)13-8(5)16/h2-3H,1H3,(H3,10,11,12,13,16,17)
InChIKeyJHUFESMVWJBQNE-UHFFFAOYSA-N
MW232.20 g/mol
LogP-0.66
Rot. Bonds1

About 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione

8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 136980722) has the molecular formula C9H8N6O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
PubChem CID136980722
Molecular FormulaC9H8N6O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
SMILESCn1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)n1
InChIInChI=1S/C9H8N6O2/c1-15-3-2-4(14-15)6-10-5-7(11-6)12-9(17)13-8(5)16/h2-3H,1H3,(H3,10,11,12,13,16,17)
InChIKeyJHUFESMVWJBQNE-UHFFFAOYSA-N
XLogP-0.66
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione (CID 136980722) is 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione is Cn1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)n1.
What is the InChIKey of 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is JHUFESMVWJBQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O2/c1-15-3-2-4(14-15)6-10-5-7(11-6)12-9(17)13-8(5)16/h2-3H,1H3,(H3,10,11,12,13,16,17).
What are the key properties of 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione?
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 232.20 g/mol, XLogP of -0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 136980722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).