methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate

C17H23N6O4+ — CID 73338231

IUPACmethyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
SMILESCC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(=O)OC)C(=O)N2C
InChIInChI=1S/C17H23N6O4/c1-7-21-13-14(18-16(21)23-11(4)9(2)10(3)19-23)20(5)17(26)22(15(13)25)8-12(24)27-6/h13H,7-8H2,1-6H3/q+1
InChIKeyUVEBPRHLUMFZKD-UHFFFAOYSA-N
MW375.41 g/mol
LogP-0.11
Rot. Bonds3

About methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate

methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate (PubChem CID 73338231) has the molecular formula C17H23N6O4+ and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
PubChem CID73338231
Molecular FormulaC17H23N6O4+
Molecular Weight375.41 g/mol
Exact Mass375.18
IUPAC Namemethyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
SMILESCC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(=O)OC)C(=O)N2C
InChIInChI=1S/C17H23N6O4/c1-7-21-13-14(18-16(21)23-11(4)9(2)10(3)19-23)20(5)17(26)22(15(13)25)8-12(24)27-6/h13H,7-8H2,1-6H3/q+1
InChIKeyUVEBPRHLUMFZKD-UHFFFAOYSA-N
XLogP-0.11
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338266
3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338279
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
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
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
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-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338249
2-[8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetamide
CID 73338396
3-methyl-1-(2-morpholin-4-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338290
1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 75118096
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate?
The IUPAC name of 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) is methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate is CC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(=O)OC)C(=O)N2C.
What is the InChIKey of methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate?
The InChIKey is UVEBPRHLUMFZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N6O4/c1-7-21-13-14(18-16(21)23-11(4)9(2)10(3)19-23)20(5)17(26)22(15(13)25)8-12(24)27-6/h13H,7-8H2,1-6H3/q+1.
What are the key properties of methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate?
methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate has a molecular weight of 375.41 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate is sourced from PubChem (CID 73338231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).