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

C21H26N4O3S — CID 137018407

IUPACtert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1csc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)c1
InChIInChI=1S/C21H26N4O3S/c1-13-9-17(29-12-13)15-11-22-25-16(10-18(26)23-19(15)25)14-5-7-24(8-6-14)20(27)28-21(2,3)4/h9-12,14H,5-8H2,1-4H3,(H,23,26)
InChIKeyFKQQIOMZKKTFMT-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.17
Rot. Bonds2

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

tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018407) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018407
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1csc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)c1
InChIInChI=1S/C21H26N4O3S/c1-13-9-17(29-12-13)15-11-22-25-16(10-18(26)23-19(15)25)14-5-7-24(8-6-14)20(27)28-21(2,3)4/h9-12,14H,5-8H2,1-4H3,(H,23,26)
InChIKeyFKQQIOMZKKTFMT-UHFFFAOYSA-N
XLogP4.17
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018407) is tert-butyl 4-[3-(4-methylthiophen-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-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1csc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)c1.
What is the InChIKey of tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is FKQQIOMZKKTFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-9-17(29-12-13)15-11-22-25-16(10-18(26)23-19(15)25)14-5-7-24(8-6-14)20(27)28-21(2,3)4/h9-12,14H,5-8H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).