8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

C15H18N6O2 — CID 6485842

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O
InChIInChI=1S/C15H18N6O2/c1-6-7-20-13(22)11-12(19(5)15(20)23)16-14(18(11)4)21-10(3)8-9(2)17-21/h6,8H,1,7H2,2-5H3
InChIKeyOSMUMZKHIFHWKP-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.42
Rot. Bonds3

About 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 6485842) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
PubChem CID6485842
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O
InChIInChI=1S/C15H18N6O2/c1-6-7-20-13(22)11-12(19(5)15(20)23)16-14(18(11)4)21-10(3)8-9(2)17-21/h6,8H,1,7H2,2-5H3
InChIKeyOSMUMZKHIFHWKP-UHFFFAOYSA-N
XLogP0.42
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione (CID 6485842) is 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is OSMUMZKHIFHWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-6-7-20-13(22)11-12(19(5)15(20)23)16-14(18(11)4)21-10(3)8-9(2)17-21/h6,8H,1,7H2,2-5H3.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 6485842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).