methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate

C20H23N5O4 — CID 16882032

IUPACmethyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIInChI=1S/C20H23N5O4/c1-20(2,3)25-17-15(11-22-25)18(27)24(12-21-17)10-9-16(26)23-14-7-5-13(6-8-14)19(28)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)
InChIKeyCYSVTLFZZAJXRR-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate

methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate (PubChem CID 16882032) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
PubChem CID16882032
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Namemethyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIInChI=1S/C20H23N5O4/c1-20(2,3)25-17-15(11-22-25)18(27)24(12-21-17)10-9-16(26)23-14-7-5-13(6-8-14)19(28)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)
InChIKeyCYSVTLFZZAJXRR-UHFFFAOYSA-N
XLogP2.16
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate (CID 16882032) is methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)cc1.
What is the InChIKey of methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
The InChIKey is CYSVTLFZZAJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(2,3)25-17-15(11-22-25)18(27)24(12-21-17)10-9-16(26)23-14-7-5-13(6-8-14)19(28)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,26).
What are the key properties of methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate has a molecular weight of 397.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate is sourced from PubChem (CID 16882032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).