ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate

C28H26N6O3 — CID 129139521

IUPACethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C5CC5)nc43)cc2)n1
InChIInChI=1S/C28H26N6O3/c1-3-37-27(35)23-14-17(2)34(32-23)20-12-8-18(9-13-20)16-33-26-24(30-28(33)36)15-29-25(31-26)22-7-5-4-6-21(22)19-10-11-19/h4-9,12-15,19H,3,10-11,16H2,1-2H3,(H,30,36)
InChIKeyCJTSPXUXZARPHK-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.38
Rot. Bonds7

About ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate (PubChem CID 129139521) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
PubChem CID129139521
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Nameethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C5CC5)nc43)cc2)n1
InChIInChI=1S/C28H26N6O3/c1-3-37-27(35)23-14-17(2)34(32-23)20-12-8-18(9-13-20)16-33-26-24(30-28(33)36)15-29-25(31-26)22-7-5-4-6-21(22)19-10-11-19/h4-9,12-15,19H,3,10-11,16H2,1-2H3,(H,30,36)
InChIKeyCJTSPXUXZARPHK-UHFFFAOYSA-N
XLogP4.38
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate (CID 129139521) is ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C5CC5)nc43)cc2)n1.
What is the InChIKey of ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is CJTSPXUXZARPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-3-37-27(35)23-14-17(2)34(32-23)20-12-8-18(9-13-20)16-33-26-24(30-28(33)36)15-29-25(31-26)22-7-5-4-6-21(22)19-10-11-19/h4-9,12-15,19H,3,10-11,16H2,1-2H3,(H,30,36).
What are the key properties of ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 129139521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).