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

C21H23N5O3S — CID 137018417

IUPACtert-butyl 4-[3-(4-cyanothiophen-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(-c4cc(C#N)cs4)cnn23)CC1
InChIInChI=1S/C21H23N5O3S/c1-21(2,3)29-20(28)25-6-4-14(5-7-25)16-9-18(27)24-19-15(11-23-26(16)19)17-8-13(10-22)12-30-17/h8-9,11-12,14H,4-7H2,1-3H3,(H,24,27)
InChIKeyVKJOAMZRAXJGTQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.74
Rot. Bonds2

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

tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018417) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018417
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 4-[3-(4-cyanothiophen-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(-c4cc(C#N)cs4)cnn23)CC1
InChIInChI=1S/C21H23N5O3S/c1-21(2,3)29-20(28)25-6-4-14(5-7-25)16-9-18(27)24-19-15(11-23-26(16)19)17-8-13(10-22)12-30-17/h8-9,11-12,14H,4-7H2,1-3H3,(H,24,27)
InChIKeyVKJOAMZRAXJGTQ-UHFFFAOYSA-N
XLogP3.74
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018417) is tert-butyl 4-[3-(4-cyanothiophen-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-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-cyanothiophen-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(-c4cc(C#N)cs4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is VKJOAMZRAXJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-21(2,3)29-20(28)25-6-4-14(5-7-25)16-9-18(27)24-19-15(11-23-26(16)19)17-8-13(10-22)12-30-17/h8-9,11-12,14H,4-7H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.74, 2 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-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).