8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione

C20H29N6O3+ — CID 73338407

IUPAC8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
SMILESCCc1cc(CC)n(C2=[N+](CC(C)C)C3C(=O)N(CC(C)=O)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C20H29N6O3/c1-7-14-9-15(8-2)26(22-14)19-21-17-16(24(19)10-12(3)4)18(28)25(11-13(5)27)20(29)23(17)6/h9,12,16H,7-8,10-11H2,1-6H3/q+1
InChIKeyDZVQYLPLLGNGBB-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.14
Rot. Bonds6

About 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione

8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73338407) has the molecular formula C20H29N6O3+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73338407
Molecular FormulaC20H29N6O3+
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
SMILESCCc1cc(CC)n(C2=[N+](CC(C)C)C3C(=O)N(CC(C)=O)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C20H29N6O3/c1-7-14-9-15(8-2)26(22-14)19-21-17-16(24(19)10-12(3)4)18(28)25(11-13(5)27)20(29)23(17)6/h9,12,16H,7-8,10-11H2,1-6H3/q+1
InChIKeyDZVQYLPLLGNGBB-UHFFFAOYSA-N
XLogP1.14
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide
CID 73338396
methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338384
3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338279
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276746
methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 73338231
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
3-methyl-1-(2-methylprop-2-enyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338283
4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328502
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione (CID 73338407) is 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione is CCc1cc(CC)n(C2=[N+](CC(C)C)C3C(=O)N(CC(C)=O)C(=O)N(C)C3=N2)n1.
What is the InChIKey of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is DZVQYLPLLGNGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N6O3/c1-7-14-9-15(8-2)26(22-14)19-21-17-16(24(19)10-12(3)4)18(28)25(11-13(5)27)20(29)23(17)6/h9,12,16H,7-8,10-11H2,1-6H3/q+1.
What are the key properties of 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 401.49 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).