8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione

C15H21N6O2+ — CID 73337949

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
SMILESCCCN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2C)N(C)C1=O
InChIInChI=1S/C15H21N6O2/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/h8,11H,6-7H2,1-5H3/q+1
InChIKeyLPVXBWUERNPZIQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.43
Rot. Bonds2

About 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 73337949) has the molecular formula C15H21N6O2+ and a molecular weight of 317.37 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
PubChem CID73337949
Molecular FormulaC15H21N6O2+
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
SMILESCCCN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2C)N(C)C1=O
InChIInChI=1S/C15H21N6O2/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/h8,11H,6-7H2,1-5H3/q+1
InChIKeyLPVXBWUERNPZIQ-UHFFFAOYSA-N
XLogP0.43
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.43
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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Related Compounds

1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999567
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963
7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 73338053
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 73338095
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338141
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153
3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338249

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione (CID 73337949) is 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione is CCCN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2C)N(C)C1=O.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LPVXBWUERNPZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N6O2/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/h8,11H,6-7H2,1-5H3/q+1.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 317.37 g/mol, XLogP of 0.43, 2 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)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73337949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).