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

C25H28N6O4 — CID 137018208

IUPACtert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5ccccc5)o4)cnn23)CC1
InChIInChI=1S/C25H28N6O4/c1-25(2,3)35-24(33)30-11-9-17(10-12-30)19-14-20(32)27-22-18(15-26-31(19)22)23-29-28-21(34-23)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,32)
InChIKeyNOXCEPSWLCRYJJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.78
Rot. Bonds4

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

tert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018208) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018208
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Nametert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5ccccc5)o4)cnn23)CC1
InChIInChI=1S/C25H28N6O4/c1-25(2,3)35-24(33)30-11-9-17(10-12-30)19-14-20(32)27-22-18(15-26-31(19)22)23-29-28-21(34-23)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,32)
InChIKeyNOXCEPSWLCRYJJ-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-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-Methyl-4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)-6-azaspiro[2.5]octane-6-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049352
[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamic acid
CID 69767801
[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamic acid
CID 69767812
tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018195
7-piperidin-4-yl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018377
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018469
3-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018479
3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018481
7-piperidin-4-yl-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018561
3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018587
3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018625
tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-benzyl-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-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018208) is tert-butyl 4-[3-(5-benzyl-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-benzyl-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-benzyl-1,3,4-oxadiazol-2-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(-c4nnc(Cc5ccccc5)o4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is NOXCEPSWLCRYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-25(2,3)35-24(33)30-11-9-17(10-12-30)19-14-20(32)27-22-18(15-26-31(19)22)23-29-28-21(34-23)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-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-benzyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).