methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate

C21H20N6O4 — CID 137018511

IUPACmethyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)cc1
InChIInChI=1S/C21H20N6O4/c1-30-21(29)14-4-2-13(3-5-14)18-25-20(31-26-18)15-11-23-27-16(10-17(28)24-19(15)27)12-6-8-22-9-7-12/h2-5,10-12,22H,6-9H2,1H3,(H,24,28)
InChIKeyVJFHCBJBFLNZIP-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.99
Rot. Bonds4

About methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 137018511) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID137018511
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Namemethyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)cc1
InChIInChI=1S/C21H20N6O4/c1-30-21(29)14-4-2-13(3-5-14)18-25-20(31-26-18)15-11-23-27-16(10-17(28)24-19(15)27)12-6-8-22-9-7-12/h2-5,10-12,22H,6-9H2,1H3,(H,24,28)
InChIKeyVJFHCBJBFLNZIP-UHFFFAOYSA-N
XLogP1.99
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 137018511) is methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)cc1.
What is the InChIKey of methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is VJFHCBJBFLNZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-30-21(29)14-4-2-13(3-5-14)18-25-20(31-26-18)15-11-23-27-16(10-17(28)24-19(15)27)12-6-8-22-9-7-12/h2-5,10-12,22H,6-9H2,1H3,(H,24,28).
What are the key properties of methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 420.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 137018511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).