1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

C20H22FN6O2+ — CID 73338200

IUPAC1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCc1nn(C2=[N+](C)C3C(=O)N(Cc4ccc(F)cc4)C(=O)N(C)C3=N2)c(C)c1C
InChIInChI=1S/C20H22FN6O2/c1-11-12(2)23-27(13(11)3)19-22-17-16(24(19)4)18(28)26(20(29)25(17)5)10-14-6-8-15(21)9-7-14/h6-9,16H,10H2,1-5H3/q+1
InChIKeyPDZMYQJRRDQALT-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.67
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 73338200) has the molecular formula C20H22FN6O2+ and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
PubChem CID73338200
Molecular FormulaC20H22FN6O2+
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCc1nn(C2=[N+](C)C3C(=O)N(Cc4ccc(F)cc4)C(=O)N(C)C3=N2)c(C)c1C
InChIInChI=1S/C20H22FN6O2/c1-11-12(2)23-27(13(11)3)19-22-17-16(24(19)4)18(28)26(20(29)25(17)5)10-14-6-8-15(21)9-7-14/h6-9,16H,10H2,1-5H3/q+1
InChIKeyPDZMYQJRRDQALT-UHFFFAOYSA-N
XLogP1.67
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.67
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-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338249
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153
9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74722497
9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
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)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
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
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (CID 73338200) is 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is Cc1nn(C2=[N+](C)C3C(=O)N(Cc4ccc(F)cc4)C(=O)N(C)C3=N2)c(C)c1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is PDZMYQJRRDQALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN6O2/c1-11-12(2)23-27(13(11)3)19-22-17-16(24(19)4)18(28)26(20(29)25(17)5)10-14-6-8-15(21)9-7-14/h6-9,16H,10H2,1-5H3/q+1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 397.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).