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

C21H24ClN6O2+ — CID 74806753

IUPAC1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(Cl)cc1)C(=O)N2C
InChIInChI=1S/C21H24ClN6O2/c1-5-10-26-17-18(23-20(26)28-14(3)11-13(2)24-28)25(4)21(30)27(19(17)29)12-15-6-8-16(22)9-7-15/h6-9,11,17H,5,10,12H2,1-4H3/q+1
InChIKeyMNFNGPIJRFYAJZ-UHFFFAOYSA-N
MW427.92 g/mol
LogP2.65
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 74806753) has the molecular formula C21H24ClN6O2+ and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
PubChem CID74806753
Molecular FormulaC21H24ClN6O2+
Molecular Weight427.92 g/mol
Exact Mass427.16
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(Cc1ccc(Cl)cc1)C(=O)N2C
InChIInChI=1S/C21H24ClN6O2/c1-5-10-26-17-18(23-20(26)28-14(3)11-13(2)24-28)25(4)21(30)27(19(17)29)12-15-6-8-16(22)9-7-15/h6-9,11,17H,5,10,12H2,1-4H3/q+1
InChIKeyMNFNGPIJRFYAJZ-UHFFFAOYSA-N
XLogP2.65
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione (CID 74806753) is 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione is CCC[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)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is MNFNGPIJRFYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN6O2/c1-5-10-26-17-18(23-20(26)28-14(3)11-13(2)24-28)25(4)21(30)27(19(17)29)12-15-6-8-16(22)9-7-15/h6-9,11,17H,5,10,12H2,1-4H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 427.92 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74806753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).