9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione

C13H18N6O2 — CID 90753799

IUPAC9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione
SMILESCCCCCN1c2[nH]c(=O)[nH]c(=O)c2NC1c1cn[nH]c1
InChIInChI=1S/C13H18N6O2/c1-2-3-4-5-19-10(8-6-14-15-7-8)16-9-11(19)17-13(21)18-12(9)20/h6-7,10,16H,2-5H2,1H3,(H,14,15)(H2,17,18,20,21)
InChIKeyWYRANWNRWMDWAE-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.91
Rot. Bonds5

About 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione

9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione (PubChem CID 90753799) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione
PubChem CID90753799
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione
SMILESCCCCCN1c2[nH]c(=O)[nH]c(=O)c2NC1c1cn[nH]c1
InChIInChI=1S/C13H18N6O2/c1-2-3-4-5-19-10(8-6-14-15-7-8)16-9-11(19)17-13(21)18-12(9)20/h6-7,10,16H,2-5H2,1H3,(H,14,15)(H2,17,18,20,21)
InChIKeyWYRANWNRWMDWAE-UHFFFAOYSA-N
XLogP0.91
TPSA109.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione?
The IUPAC name of 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione (CID 90753799) is 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione is CCCCCN1c2[nH]c(=O)[nH]c(=O)c2NC1c1cn[nH]c1.
What is the InChIKey of 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione?
The InChIKey is WYRANWNRWMDWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-2-3-4-5-19-10(8-6-14-15-7-8)16-9-11(19)17-13(21)18-12(9)20/h6-7,10,16H,2-5H2,1H3,(H,14,15)(H2,17,18,20,21).
What are the key properties of 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione?
9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione has a molecular weight of 290.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-8-(1H-pyrazol-4-yl)-7,8-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 90753799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).