8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione

C8H6N6O2 — CID 91126174

IUPAC8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cn[nH]c3)nc2[nH]1
InChIInChI=1S/C8H6N6O2/c15-7-4-6(13-8(16)14-7)12-5(11-4)3-1-9-10-2-3/h1-2H,(H,9,10)(H3,11,12,13,14,15,16)
InChIKeyYYBPLJHBILRAON-UHFFFAOYSA-N
MW218.18 g/mol
LogP-0.67
Rot. Bonds1

About 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione

8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 91126174) has the molecular formula C8H6N6O2 and a molecular weight of 218.18 g/mol. Its IUPAC name is 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
PubChem CID91126174
Molecular FormulaC8H6N6O2
Molecular Weight218.18 g/mol
Exact Mass218.06
IUPAC Name8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cn[nH]c3)nc2[nH]1
InChIInChI=1S/C8H6N6O2/c15-7-4-6(13-8(16)14-7)12-5(11-4)3-1-9-10-2-3/h1-2H,(H,9,10)(H3,11,12,13,14,15,16)
InChIKeyYYBPLJHBILRAON-UHFFFAOYSA-N
XLogP-0.67
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione (CID 91126174) is 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3cn[nH]c3)nc2[nH]1.
What is the InChIKey of 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is YYBPLJHBILRAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O2/c15-7-4-6(13-8(16)14-7)12-5(11-4)3-1-9-10-2-3/h1-2H,(H,9,10)(H3,11,12,13,14,15,16).
What are the key properties of 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione?
8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 218.18 g/mol, XLogP of -0.67, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 91126174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).