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

C19H19Cl2N6O2+ — CID 73337963

IUPAC1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCc1cc(C)n(C2=[N+](C)C3C(=O)N(Cc4ccc(Cl)cc4Cl)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C19H19Cl2N6O2/c1-10-7-11(2)27(23-10)18-22-16-15(24(18)3)17(28)26(19(29)25(16)4)9-12-5-6-13(20)8-14(12)21/h5-8,15H,9H2,1-4H3/q+1
InChIKeyLUSXIZMERQBYPP-UHFFFAOYSA-N
MW434.31 g/mol
LogP2.53
Rot. Bonds2

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

1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73337963) has the molecular formula C19H19Cl2N6O2+ and a molecular weight of 434.31 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73337963
Molecular FormulaC19H19Cl2N6O2+
Molecular Weight434.31 g/mol
Exact Mass433.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCc1cc(C)n(C2=[N+](C)C3C(=O)N(Cc4ccc(Cl)cc4Cl)C(=O)N(C)C3=N2)n1
InChIInChI=1S/C19H19Cl2N6O2/c1-10-7-11(2)27(23-10)18-22-16-15(24(18)3)17(28)26(19(29)25(16)4)9-12-5-6-13(20)8-14(12)21/h5-8,15H,9H2,1-4H3/q+1
InChIKeyLUSXIZMERQBYPP-UHFFFAOYSA-N
XLogP2.53
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999567
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
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 73338095
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999375
7-[(2-chlorophenyl)methyl]-1,3,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280151
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
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-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78206693

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 73337963) is 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is Cc1cc(C)n(C2=[N+](C)C3C(=O)N(Cc4ccc(Cl)cc4Cl)C(=O)N(C)C3=N2)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LUSXIZMERQBYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N6O2/c1-10-7-11(2)27(23-10)18-22-16-15(24(18)3)17(28)26(19(29)25(16)4)9-12-5-6-13(20)8-14(12)21/h5-8,15H,9H2,1-4H3/q+1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 434.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73337963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).