tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H26N8O4 — CID 137025712

IUPACtert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCn1cncc1-c1nnc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)o1
InChIInChI=1S/C22H26N8O4/c1-22(2,3)34-21(32)29-7-5-13(6-8-29)15-9-17(31)25-18-14(10-24-30(15)18)19-26-27-20(33-19)16-11-23-12-28(16)4/h9-13H,5-8H2,1-4H3,(H,25,31)
InChIKeyNCYHXUJDLMBRHM-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025712) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025712
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCn1cncc1-c1nnc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)o1
InChIInChI=1S/C22H26N8O4/c1-22(2,3)34-21(32)29-7-5-13(6-8-29)15-9-17(31)25-18-14(10-24-30(15)18)19-26-27-20(33-19)16-11-23-12-28(16)4/h9-13H,5-8H2,1-4H3,(H,25,31)
InChIKeyNCYHXUJDLMBRHM-UHFFFAOYSA-N
XLogP2.59
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025712) is tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cn1cncc1-c1nnc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)o1.
What is the InChIKey of tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is NCYHXUJDLMBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-22(2,3)34-21(32)29-7-5-13(6-8-29)15-9-17(31)25-18-14(10-24-30(15)18)19-26-27-20(33-19)16-11-23-12-28(16)4/h9-13H,5-8H2,1-4H3,(H,25,31).
What are the key properties of tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).