3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

C18H27N6O2+ — CID 73338249

IUPAC3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCCCN1C(=O)C2C(=NC(n3nc(C)c(C)c3C)=[N+]2C(C)C)N(C)C1=O
InChIInChI=1S/C18H27N6O2/c1-8-9-22-16(25)14-15(21(7)18(22)26)19-17(23(14)10(2)3)24-13(6)11(4)12(5)20-24/h10,14H,8-9H2,1-7H3/q+1
InChIKeyJAWSMKLXKSVWCP-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.52
Rot. Bonds3

About 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 73338249) has the molecular formula C18H27N6O2+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
PubChem CID73338249
Molecular FormulaC18H27N6O2+
Molecular Weight359.45 g/mol
Exact Mass359.22
IUPAC Name3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCCCN1C(=O)C2C(=NC(n3nc(C)c(C)c3C)=[N+]2C(C)C)N(C)C1=O
InChIInChI=1S/C18H27N6O2/c1-8-9-22-16(25)14-15(21(7)18(22)26)19-17(23(14)10(2)3)24-13(6)11(4)12(5)20-24/h10,14H,8-9H2,1-7H3/q+1
InChIKeyJAWSMKLXKSVWCP-UHFFFAOYSA-N
XLogP1.52
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.52
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-[(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
3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338279
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338266
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
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
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
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
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
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
1-(2-methoxyethyl)-3,4,9-trimethyl-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999427
3,9-dimethyl-1-(2-piperidin-1-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999422
3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (CID 73338249) is 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is CCCN1C(=O)C2C(=NC(n3nc(C)c(C)c3C)=[N+]2C(C)C)N(C)C1=O.
What is the InChIKey of 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is JAWSMKLXKSVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N6O2/c1-8-9-22-16(25)14-15(21(7)18(22)26)19-17(23(14)10(2)3)24-13(6)11(4)12(5)20-24/h10,14H,8-9H2,1-7H3/q+1.
What are the key properties of 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 359.45 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).