diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate

C24H24N4O6S — CID 122190840

IUPACdiethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccc(OC)cc3)c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N4O6S/c1-6-33-23(30)18-13(3)19(24(31)34-7-2)35-22(18)27-14(4)26-20-17(21(27)29)12-25-28(20)15-8-10-16(32-5)11-9-15/h8-12H,6-7H2,1-5H3
InChIKeyPFHHHOQFPLFPMR-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.61
Rot. Bonds7

About diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 122190840) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID122190840
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Namediethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccc(OC)cc3)c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N4O6S/c1-6-33-23(30)18-13(3)19(24(31)34-7-2)35-22(18)27-14(4)26-20-17(21(27)29)12-25-28(20)15-8-10-16(32-5)11-9-15/h8-12H,6-7H2,1-5H3
InChIKeyPFHHHOQFPLFPMR-UHFFFAOYSA-N
XLogP3.61
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

Diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
CID 122190839
diethyl 5-(2-((1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 135470144
diethyl 3-methyl-5-(2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 135545049
2,4-Diethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-amido]-3-methylthiophene-2,4-dicarboxylate
CID 1046517
Ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 39919108
diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 135814754
[4-(Thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate
CID 46589543
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 56041547
Ethyl 5-[2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoylamino]-1-methylpyrazole-4-carboxylate
CID 84226268
2-Phenoxyethyl 3-[1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)amino]-1-oxobutan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 84226299
2-Phenoxyethyl 5-methyl-3-[(1-methylpyrazol-4-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 84287053
ethyl 5-(3-methoxy-1-methyl-1H-pyrazole-4-carboxamido)-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 121030946

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate (CID 122190840) is diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccc(OC)cc3)c2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PFHHHOQFPLFPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-6-33-23(30)18-13(3)19(24(31)34-7-2)35-22(18)27-14(4)26-20-17(21(27)29)12-25-28(20)15-8-10-16(32-5)11-9-15/h8-12H,6-7H2,1-5H3.
What are the key properties of diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 496.55 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 122190840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).