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

C17H23N6O4+ — CID 73338384

IUPACmethyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
SMILESCCc1cc(CC)n(C2=[N+](C)C3C(=O)N(CC(=O)OC)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C17H23N6O4/c1-6-10-8-11(7-2)23(19-10)16-18-14-13(20(16)3)15(25)22(9-12(24)27-5)17(26)21(14)4/h8,13H,6-7,9H2,1-5H3/q+1
InChIKeyCDZIYALEWRSQHX-UHFFFAOYSA-N
MW375.41 g/mol
LogP-0.30
Rot. Bonds4

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

methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate (PubChem CID 73338384) has the molecular formula C17H23N6O4+ and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
PubChem CID73338384
Molecular FormulaC17H23N6O4+
Molecular Weight375.41 g/mol
Exact Mass375.18
IUPAC Namemethyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
SMILESCCc1cc(CC)n(C2=[N+](C)C3C(=O)N(CC(=O)OC)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C17H23N6O4/c1-6-10-8-11(7-2)23(19-10)16-18-14-13(20(16)3)15(25)22(9-12(24)27-5)17(26)21(14)4/h8,13H,6-7,9H2,1-5H3/q+1
InChIKeyCDZIYALEWRSQHX-UHFFFAOYSA-N
XLogP-0.30
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate with MolForge

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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
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-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 73338231
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999567
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
CID 73328347
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
The IUPAC name of methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate (CID 73338384) is methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate is CCc1cc(CC)n(C2=[N+](C)C3C(=O)N(CC(=O)OC)C(=O)N(C)C3=N2)n1.
What is the InChIKey of methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
The InChIKey is CDZIYALEWRSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N6O4/c1-6-10-8-11(7-2)23(19-10)16-18-14-13(20(16)3)15(25)22(9-12(24)27-5)17(26)21(14)4/h8,13H,6-7,9H2,1-5H3/q+1.
What are the key properties of methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate has a molecular weight of 375.41 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate is sourced from PubChem (CID 73338384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).