ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate

C24H30N6O3 — CID 163550478

IUPACethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate
SMILESCCCN1Cc2c(nc(-c3cnn(Cc4cccc(C)c4)c3)n2C(=O)OCC)N(CC)C1=O
InChIInChI=1S/C24H30N6O3/c1-5-11-27-16-20-22(29(6-2)23(27)31)26-21(30(20)24(32)33-7-3)19-13-25-28(15-19)14-18-10-8-9-17(4)12-18/h8-10,12-13,15H,5-7,11,14,16H2,1-4H3
InChIKeyRJSAAVBLCHQSRJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.28
Rot. Bonds7

About ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate

ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate (PubChem CID 163550478) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate
PubChem CID163550478
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nameethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate
SMILESCCCN1Cc2c(nc(-c3cnn(Cc4cccc(C)c4)c3)n2C(=O)OCC)N(CC)C1=O
InChIInChI=1S/C24H30N6O3/c1-5-11-27-16-20-22(29(6-2)23(27)31)26-21(30(20)24(32)33-7-3)19-13-25-28(15-19)14-18-10-8-9-17(4)12-18/h8-10,12-13,15H,5-7,11,14,16H2,1-4H3
InChIKeyRJSAAVBLCHQSRJ-UHFFFAOYSA-N
XLogP4.28
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate?
The IUPAC name of ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate (CID 163550478) is ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate?
The canonical SMILES for ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate is CCCN1Cc2c(nc(-c3cnn(Cc4cccc(C)c4)c3)n2C(=O)OCC)N(CC)C1=O.
What is the InChIKey of ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate?
The InChIKey is RJSAAVBLCHQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-5-11-27-16-20-22(29(6-2)23(27)31)26-21(30(20)24(32)33-7-3)19-13-25-28(15-19)14-18-10-8-9-17(4)12-18/h8-10,12-13,15H,5-7,11,14,16H2,1-4H3.
What are the key properties of ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate?
ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-oxo-1-propyl-6H-purine-7-carboxylate is sourced from PubChem (CID 163550478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).