8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione

C18H18N6O2 — CID 10308937

IUPAC8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIInChI=1S/C18H18N6O2/c1-2-8-24-17(25)14-16(22-18(24)26)21-15(20-14)13-9-19-23(11-13)10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,20,21)(H,22,26)
InChIKeyKAYVCWBEIZTVCN-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.73
Rot. Bonds5

About 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione

8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 10308937) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID10308937
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIInChI=1S/C18H18N6O2/c1-2-8-24-17(25)14-16(22-18(24)26)21-15(20-14)13-9-19-23(11-13)10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,20,21)(H,22,26)
InChIKeyKAYVCWBEIZTVCN-UHFFFAOYSA-N
XLogP1.73
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione (CID 10308937) is 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is KAYVCWBEIZTVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-8-24-17(25)14-16(22-18(24)26)21-15(20-14)13-9-19-23(11-13)10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,20,21)(H,22,26).
What are the key properties of 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione?
8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 350.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10308937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).