3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione

C14H18N6O2 — CID 22266744

IUPAC3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIInChI=1S/C14H18N6O2/c1-4-19-12-10(13(21)20(14(19)22)7-8(2)3)17-11(18-12)9-5-15-16-6-9/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGQFFUWUKFFLQEI-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.95
Rot. Bonds4

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

3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione (PubChem CID 22266744) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
PubChem CID22266744
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIInChI=1S/C14H18N6O2/c1-4-19-12-10(13(21)20(14(19)22)7-8(2)3)17-11(18-12)9-5-15-16-6-9/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGQFFUWUKFFLQEI-UHFFFAOYSA-N
XLogP0.95
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione (CID 22266744) is 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione is CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21.
What is the InChIKey of 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The InChIKey is GQFFUWUKFFLQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-4-19-12-10(13(21)20(14(19)22)7-8(2)3)17-11(18-12)9-5-15-16-6-9/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione has a molecular weight of 302.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 22266744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).