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

C24H24ClFN6O4 — CID 137026127

IUPACtert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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(-c5cccc(Cl)c5F)o4)cnn23)CC1
InChIInChI=1S/C24H24ClFN6O4/c1-24(2,3)36-23(34)31-9-7-13(8-10-31)17-11-18(33)28-20-15(12-27-32(17)20)22-30-29-21(35-22)14-5-4-6-16(25)19(14)26/h4-6,11-13H,7-10H2,1-3H3,(H,28,33)
InChIKeyRQXBUEJORDGHCK-UHFFFAOYSA-N
MW514.95 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137026127) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137026127
Molecular FormulaC24H24ClFN6O4
Molecular Weight514.95 g/mol
Exact Mass514.15
IUPAC Nametert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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(-c5cccc(Cl)c5F)o4)cnn23)CC1
InChIInChI=1S/C24H24ClFN6O4/c1-24(2,3)36-23(34)31-9-7-13(8-10-31)17-11-18(33)28-20-15(12-27-32(17)20)22-30-29-21(35-22)14-5-4-6-16(25)19(14)26/h4-6,11-13H,7-10H2,1-3H3,(H,28,33)
InChIKeyRQXBUEJORDGHCK-UHFFFAOYSA-N
XLogP4.65
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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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Related Compounds

2-[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3,4-oxadiazole
CID 135843730
[(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
tert-butyl 4-[3-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018560
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
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
3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018644
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137026127) is tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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(-c5cccc(Cl)c5F)o4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is RQXBUEJORDGHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-24(2,3)36-23(34)31-9-7-13(8-10-31)17-11-18(33)28-20-15(12-27-32(17)20)22-30-29-21(35-22)14-5-4-6-16(25)19(14)26/h4-6,11-13H,7-10H2,1-3H3,(H,28,33).
What are the key properties of tert-butyl 4-[3-[5-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 514.95 g/mol, XLogP of 4.65, 3 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-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137026127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).