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

C25H33N5O3S — CID 137025957

IUPACtert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-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(-c4nc(C5CCCCC5)cs4)cnn23)CC1
InChIInChI=1S/C25H33N5O3S/c1-25(2,3)33-24(32)29-11-9-17(10-12-29)20-13-21(31)28-22-18(14-26-30(20)22)23-27-19(15-34-23)16-7-5-4-6-8-16/h13-17H,4-12H2,1-3H3,(H,28,31)
InChIKeyYQCNVDMZZAPHCN-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.31
Rot. Bonds3

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

tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025957) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025957
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Nametert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-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(-c4nc(C5CCCCC5)cs4)cnn23)CC1
InChIInChI=1S/C25H33N5O3S/c1-25(2,3)33-24(32)29-11-9-17(10-12-29)20-13-21(31)28-22-18(14-26-30(20)22)23-27-19(15-34-23)16-7-5-4-6-8-16/h13-17H,4-12H2,1-3H3,(H,28,31)
InChIKeyYQCNVDMZZAPHCN-UHFFFAOYSA-N
XLogP5.31
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-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-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-(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-5-(2-methylpropyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026020
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-(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-[(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
3-(4-cyclopropyl-1,3-thiazol-2-yl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251827
tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025801
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-(methylidenecarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018335
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-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-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-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-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(-c4nc(C5CCCCC5)cs4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is YQCNVDMZZAPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-25(2,3)33-24(32)29-11-9-17(10-12-29)20-13-21(31)28-22-18(14-26-30(20)22)23-27-19(15-34-23)16-7-5-4-6-8-16/h13-17H,4-12H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 483.64 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).