ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate

C22H20N4O3 — CID 5307961

IUPACethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3C)c2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-4-29-22(28)16-9-11-17(12-10-16)25-15(3)24-20-18(21(25)27)13-23-26(20)19-8-6-5-7-14(19)2/h5-13H,4H2,1-3H3
InChIKeyPLPVVXSOQRVYJQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate

ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate (PubChem CID 5307961) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate
PubChem CID5307961
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Nameethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3C)c2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-4-29-22(28)16-9-11-17(12-10-16)25-15(3)24-20-18(21(25)27)13-23-26(20)19-8-6-5-7-14(19)2/h5-13H,4H2,1-3H3
InChIKeyPLPVVXSOQRVYJQ-UHFFFAOYSA-N
XLogP3.36
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate?
The IUPAC name of ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate (CID 5307961) is ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3C)c2=O)cc1.
What is the InChIKey of ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate?
The InChIKey is PLPVVXSOQRVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-4-29-22(28)16-9-11-17(12-10-16)25-15(3)24-20-18(21(25)27)13-23-26(20)19-8-6-5-7-14(19)2/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate?
ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 5307961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).