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

C11H12N6O2 — CID 22266753

IUPAC1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-3-17-10(18)7-9(16(2)11(17)19)15-8(14-7)6-4-12-13-5-6/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCVWDHPQRKZZNAX-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.17
Rot. Bonds2

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

1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione (PubChem CID 22266753) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
PubChem CID22266753
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-3-17-10(18)7-9(16(2)11(17)19)15-8(14-7)6-4-12-13-5-6/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCVWDHPQRKZZNAX-UHFFFAOYSA-N
XLogP-0.17
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The IUPAC name of 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione (CID 22266753) is 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O.
What is the InChIKey of 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
The InChIKey is CVWDHPQRKZZNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-3-17-10(18)7-9(16(2)11(17)19)15-8(14-7)6-4-12-13-5-6/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione?
1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione has a molecular weight of 260.26 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 22266753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).