2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate

C20H20N6O5 — CID 32961402

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H20N6O5/c1-23-17-16(18(27)24(2)20(23)29)25(12-21-17)9-10-31-19(28)15-14(30-3)11-26(22-15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyMOIQAYRHAWNDAE-UHFFFAOYSA-N
MW424.42 g/mol
LogP0.49
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 32961402) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID32961402
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H20N6O5/c1-23-17-16(18(27)24(2)20(23)29)25(12-21-17)9-10-31-19(28)15-14(30-3)11-26(22-15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyMOIQAYRHAWNDAE-UHFFFAOYSA-N
XLogP0.49
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate 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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2-hydroxyethylamino)benzoate
CID 55356120
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 35486402
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
[(1S,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95222959
[(1R,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95040685

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 32961402) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is MOIQAYRHAWNDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-23-17-16(18(27)24(2)20(23)29)25(12-21-17)9-10-31-19(28)15-14(30-3)11-26(22-15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 32961402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).