1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione

C21H24ClN6O3+ — CID 73338141

IUPAC1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(Cl)cc1)C(=O)N2C
InChIInChI=1S/C21H24ClN6O3/c1-13-11-14(2)28(24-13)20-23-18-17(26(20)9-10-31-4)19(29)27(21(30)25(18)3)12-15-5-7-16(22)8-6-15/h5-8,11,17H,9-10,12H2,1-4H3/q+1
InChIKeyQLOAWOYDXJOWNK-UHFFFAOYSA-N
MW443.92 g/mol
LogP1.89
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione

1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione (PubChem CID 73338141) has the molecular formula C21H24ClN6O3+ and a molecular weight of 443.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
PubChem CID73338141
Molecular FormulaC21H24ClN6O3+
Molecular Weight443.92 g/mol
Exact Mass443.16
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(Cl)cc1)C(=O)N2C
InChIInChI=1S/C21H24ClN6O3/c1-13-11-14(2)28(24-13)20-23-18-17(26(20)9-10-31-4)19(29)27(21(30)25(18)3)12-15-5-7-16(22)8-6-15/h5-8,11,17H,9-10,12H2,1-4H3/q+1
InChIKeyQLOAWOYDXJOWNK-UHFFFAOYSA-N
XLogP1.89
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153
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)-1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 73338095
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963
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)-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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione (CID 73338141) is 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione is COCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(Cl)cc1)C(=O)N2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione?
The InChIKey is QLOAWOYDXJOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN6O3/c1-13-11-14(2)28(24-13)20-23-18-17(26(20)9-10-31-4)19(29)27(21(30)25(18)3)12-15-5-7-16(22)8-6-15/h5-8,11,17H,9-10,12H2,1-4H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione has a molecular weight of 443.92 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).