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

C25H28N6O4 — CID 137025778

IUPACtert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(Cc5ccccc5)n4)cnn23)CC1
InChIInChI=1S/C25H28N6O4/c1-25(2,3)34-24(33)30-11-9-17(10-12-30)19-14-20(32)27-23-18(15-26-31(19)23)22-28-21(35-29-22)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,32)
InChIKeyHMSRQPZTSBKKMR-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.78
Rot. Bonds4

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

tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025778) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025778
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Nametert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(Cc5ccccc5)n4)cnn23)CC1
InChIInChI=1S/C25H28N6O4/c1-25(2,3)34-24(33)30-11-9-17(10-12-30)19-14-20(32)27-23-18(15-26-31(19)23)22-28-21(35-29-22)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,32)
InChIKeyHMSRQPZTSBKKMR-UHFFFAOYSA-N
XLogP3.78
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-[3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025696
tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018293
tert-butyl 4-[3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026141
tert-butyl 4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018216
tert-butyl 4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026124
tert-butyl 4-[3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025923
tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025963
tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025697
tert-butyl 4-[3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026108
tert-butyl 4-[3-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026113
tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025957
tert-butyl 4-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025778) is tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-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-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(Cc5ccccc5)n4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is HMSRQPZTSBKKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-25(2,3)34-24(33)30-11-9-17(10-12-30)19-14-20(32)27-23-18(15-26-31(19)23)22-28-21(35-29-22)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).