1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C16H21N6O2+ — CID 167999567

IUPAC1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC/C=C/CN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2C)N(C)C1=O
InChIInChI=1S/C16H21N6O2/c1-6-7-8-21-14(23)12-13(20(5)16(21)24)17-15(19(12)4)22-11(3)9-10(2)18-22/h6-7,9,12H,8H2,1-5H3/q+1/b7-6+
InChIKeyPZPWSQNRQNNFQW-VOTSOKGWSA-N
MW329.38 g/mol
LogP0.60
Rot. Bonds2

About 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 167999567) has the molecular formula C16H21N6O2+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID167999567
Molecular FormulaC16H21N6O2+
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC/C=C/CN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2C)N(C)C1=O
InChIInChI=1S/C16H21N6O2/c1-6-7-8-21-14(23)12-13(20(5)16(21)24)17-15(19(12)4)22-11(3)9-10(2)18-22/h6-7,9,12H,8H2,1-5H3/q+1/b7-6+
InChIKeyPZPWSQNRQNNFQW-VOTSOKGWSA-N
XLogP0.60
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 73338095
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 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
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-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 73338053
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 167999325
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338141
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 167999567) is 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is C/C=C/CN1C(=O)C2C(=NC(n3nc(C)cc3C)=[N+]2C)N(C)C1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is PZPWSQNRQNNFQW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21N6O2/c1-6-7-8-21-14(23)12-13(20(5)16(21)24)17-15(19(12)4)22-11(3)9-10(2)18-22/h6-7,9,12H,8H2,1-5H3/q+1/b7-6+.
What are the key properties of 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 329.38 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 167999567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).