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

C23H28N6O2 — CID 11524593

IUPAC8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCCC)c1=O
InChIInChI=1S/C23H28N6O2/c1-3-5-12-28-21-19(22(30)29(23(28)31)13-6-4-2)25-20(26-21)18-14-24-27(16-18)15-17-10-8-7-9-11-17/h7-11,14,16H,3-6,12-13,15H2,1-2H3,(H,25,26)
InChIKeyKTFZMFONLBKWAM-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.40
Rot. Bonds9

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

8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione (PubChem CID 11524593) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
PubChem CID11524593
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCCC)c1=O
InChIInChI=1S/C23H28N6O2/c1-3-5-12-28-21-19(22(30)29(23(28)31)13-6-4-2)25-20(26-21)18-14-24-27(16-18)15-17-10-8-7-9-11-17/h7-11,14,16H,3-6,12-13,15H2,1-2H3,(H,25,26)
InChIKeyKTFZMFONLBKWAM-UHFFFAOYSA-N
XLogP3.40
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.40
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-dibutyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione (CID 11524593) is 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione is CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCCC)c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione?
The InChIKey is KTFZMFONLBKWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-5-12-28-21-19(22(30)29(23(28)31)13-6-4-2)25-20(26-21)18-14-24-27(16-18)15-17-10-8-7-9-11-17/h7-11,14,16H,3-6,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione?
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione has a molecular weight of 420.52 g/mol, XLogP of 3.40, 9 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-dibutyl-7H-purine-2,6-dione is sourced from PubChem (CID 11524593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).