2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide

C17H24N7O3+ — CID 73338396

IUPAC2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide
SMILESCCc1cc(CC)n(C2=[N+](CC)C3C(=O)N(CC(N)=O)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C17H23N7O3/c1-5-10-8-11(6-2)24(20-10)16-19-14-13(22(16)7-3)15(26)23(9-12(18)25)17(27)21(14)4/h8,13H,5-7,9H2,1-4H3,(H-,18,25)/p+1
InChIKeyXOYUDHJWPRJNCK-UHFFFAOYSA-O
MW374.43 g/mol
LogP-0.60
Rot. Bonds5

About 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide

2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide (PubChem CID 73338396) has the molecular formula C17H24N7O3+ and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide
PubChem CID73338396
Molecular FormulaC17H24N7O3+
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide
SMILESCCc1cc(CC)n(C2=[N+](CC)C3C(=O)N(CC(N)=O)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C17H23N7O3/c1-5-10-8-11(6-2)24(20-10)16-19-14-13(22(16)7-3)15(26)23(9-12(18)25)17(27)21(14)4/h8,13H,5-7,9H2,1-4H3,(H-,18,25)/p+1
InChIKeyXOYUDHJWPRJNCK-UHFFFAOYSA-O
XLogP-0.60
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 73338407
methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338384
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
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338279
2-[9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetamide
CID 167999303
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
benzyl 2-[3-methyl-2,6-dioxo-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 74532372
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
CID 73280970
3,5-diethylpyrazole-1-carboxamide
CID 91622965

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide?
The IUPAC name of 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide (CID 73338396) is 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide.
What is the SMILES notation for 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide?
The canonical SMILES for 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide is CCc1cc(CC)n(C2=[N+](CC)C3C(=O)N(CC(N)=O)C(=O)N(C)C3=N2)n1.
What is the InChIKey of 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide?
The InChIKey is XOYUDHJWPRJNCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7O3/c1-5-10-8-11(6-2)24(20-10)16-19-14-13(22(16)7-3)15(26)23(9-12(18)25)17(27)21(14)4/h8,13H,5-7,9H2,1-4H3,(H-,18,25)/p+1.
What are the key properties of 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide?
2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide has a molecular weight of 374.43 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide is sourced from PubChem (CID 73338396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).