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

C25H27ClN6O4 — CID 137025696

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(Cc5cccc(Cl)c5)n4)cnn23)CC1
InChIInChI=1S/C25H27ClN6O4/c1-25(2,3)35-24(34)31-9-7-16(8-10-31)19-13-20(33)28-23-18(14-27-32(19)23)22-29-21(36-30-22)12-15-5-4-6-17(26)11-15/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,28,33)
InChIKeyFYWSTMCJBJFXHE-UHFFFAOYSA-N
MW510.98 g/mol
LogP4.43
Rot. Bonds4

About 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

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 (PubChem CID 137025696) has the molecular formula C25H27ClN6O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID137025696
Molecular FormulaC25H27ClN6O4
Molecular Weight510.98 g/mol
Exact Mass510.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(Cc5cccc(Cl)c5)n4)cnn23)CC1
InChIInChI=1S/C25H27ClN6O4/c1-25(2,3)35-24(34)31-9-7-16(8-10-31)19-13-20(33)28-23-18(14-27-32(19)23)22-29-21(36-30-22)12-15-5-4-6-17(26)11-15/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,28,33)
InChIKeyFYWSTMCJBJFXHE-UHFFFAOYSA-N
XLogP4.43
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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-(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-[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-[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-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-(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-[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-[(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-(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
tert-butyl 4-[3-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(Cc5cccc(Cl)c5)n4)cnn23)CC1.
What is the InChIKey of 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?
The InChIKey is FYWSTMCJBJFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4/c1-25(2,3)35-24(34)31-9-7-16(8-10-31)19-13-20(33)28-23-18(14-27-32(19)23)22-29-21(36-30-22)12-15-5-4-6-17(26)11-15/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 510.98 g/mol, XLogP of 4.43, 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-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).