8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

C21H25N6O2+ — CID 73338095

IUPAC8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2Cc2ccc(C)cc2)N(C)C1=O
InChIInChI=1S/C21H25N6O2/c1-6-25-19(28)17-18(24(5)21(25)29)22-20(27-15(4)11-14(3)23-27)26(17)12-16-9-7-13(2)8-10-16/h7-11,17H,6,12H2,1-5H3/q+1
InChIKeyKVSAWRQCYJBPNG-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.92
Rot. Bonds3

About 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 73338095) has the molecular formula C21H25N6O2+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID73338095
Molecular FormulaC21H25N6O2+
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2Cc2ccc(C)cc2)N(C)C1=O
InChIInChI=1S/C21H25N6O2/c1-6-25-19(28)17-18(24(5)21(25)29)22-20(27-15(4)11-14(3)23-27)26(17)12-16-9-7-13(2)8-10-16/h7-11,17H,6,12H2,1-5H3/q+1
InChIKeyKVSAWRQCYJBPNG-UHFFFAOYSA-N
XLogP1.92
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 73338095) is 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is CCN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2Cc2ccc(C)cc2)N(C)C1=O.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is KVSAWRQCYJBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O2/c1-6-25-19(28)17-18(24(5)21(25)29)22-20(27-15(4)11-14(3)23-27)26(17)12-16-9-7-13(2)8-10-16/h7-11,17H,6,12H2,1-5H3/q+1.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 393.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).