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

C24H24Cl2N6O4 — CID 137025923

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5cc(Cl)cc(Cl)c5)no4)cnn23)CC1
InChIInChI=1S/C24H24Cl2N6O4/c1-24(2,3)35-23(34)31-6-4-13(5-7-31)18-11-19(33)28-21-17(12-27-32(18)21)22-29-20(30-36-22)14-8-15(25)10-16(26)9-14/h8-13H,4-7H2,1-3H3,(H,28,33)
InChIKeyNEXZUUUPXSBEPL-UHFFFAOYSA-N
MW531.40 g/mol
LogP5.16
Rot. Bonds3

About 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

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 (PubChem CID 137025923) has the molecular formula C24H24Cl2N6O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID137025923
Molecular FormulaC24H24Cl2N6O4
Molecular Weight531.40 g/mol
Exact Mass530.12
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5cc(Cl)cc(Cl)c5)no4)cnn23)CC1
InChIInChI=1S/C24H24Cl2N6O4/c1-24(2,3)35-23(34)31-6-4-13(5-7-31)18-11-19(33)28-21-17(12-27-32(18)21)22-29-20(30-36-22)14-8-15(25)10-16(26)9-14/h8-13H,4-7H2,1-3H3,(H,28,33)
InChIKeyNEXZUUUPXSBEPL-UHFFFAOYSA-N
XLogP5.16
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-(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-[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-(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
4-[3-[3-(3-chloro-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026343
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-[(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-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-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
3-[3-(3-chloro-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018545
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-[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-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5cc(Cl)cc(Cl)c5)no4)cnn23)CC1.
What is the InChIKey of 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?
The InChIKey is NEXZUUUPXSBEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O4/c1-24(2,3)35-23(34)31-6-4-13(5-7-31)18-11-19(33)28-21-17(12-27-32(18)21)22-29-20(30-36-22)14-8-15(25)10-16(26)9-14/h8-13H,4-7H2,1-3H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 531.40 g/mol, XLogP of 5.16, 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-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).