8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione

C19H20N6O2 — CID 11588630

IUPAC8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H20N6O2/c1-3-24-17-15(18(26)25(4-2)19(24)27)21-16(22-17)14-10-20-23(12-14)11-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyGBLDSVSFGPIOEY-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.84
Rot. Bonds5

About 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione

8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione (PubChem CID 11588630) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione
PubChem CID11588630
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H20N6O2/c1-3-24-17-15(18(26)25(4-2)19(24)27)21-16(22-17)14-10-20-23(12-14)11-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyGBLDSVSFGPIOEY-UHFFFAOYSA-N
XLogP1.84
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione (CID 11588630) is 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione?
The InChIKey is GBLDSVSFGPIOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-24-17-15(18(26)25(4-2)19(24)27)21-16(22-17)14-10-20-23(12-14)11-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione?
8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione has a molecular weight of 364.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-1,3-diethyl-7H-purine-2,6-dione is sourced from PubChem (CID 11588630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).