ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate

C42H59ClN8O9 — CID 158616023

IUPACditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(=O)n3[nH]ccc3n2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(Cl)n3nccc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29ClN4O4.C21H30N4O5/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26;1-20(2,3)29-18(27)15-8-7-13(12-24(15)19(28)30-21(4,5)6)14-11-17(26)25-16(23-14)9-10-22-25/h9-11,13,15H,7-8,12H2,1-6H3;9-11,13,15,22H,7-8,12H2,1-6H3/t2*13-,15-/m00/s1
InChIKeyYAVLDBCOCBAYHU-HMTNNYQLSA-N
MW855.43 g/mol
LogP7.05
Rot. Bonds4

About ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate

ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate (PubChem CID 158616023) has the molecular formula C42H59ClN8O9 and a molecular weight of 855.43 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
PubChem CID158616023
Molecular FormulaC42H59ClN8O9
Molecular Weight855.43 g/mol
Exact Mass854.41
IUPAC Nameditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(=O)n3[nH]ccc3n2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(Cl)n3nccc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29ClN4O4.C21H30N4O5/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26;1-20(2,3)29-18(27)15-8-7-13(12-24(15)19(28)30-21(4,5)6)14-11-17(26)25-16(23-14)9-10-22-25/h9-11,13,15H,7-8,12H2,1-6H3;9-11,13,15,22H,7-8,12H2,1-6H3/t2*13-,15-/m00/s1
InChIKeyYAVLDBCOCBAYHU-HMTNNYQLSA-N
XLogP7.05
TPSA192.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.43
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate (CID 158616023) is ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(=O)n3[nH]ccc3n2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(Cl)n3nccc3n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
The InChIKey is YAVLDBCOCBAYHU-HMTNNYQLSA-N. The full InChI is InChI=1S/C21H29ClN4O4.C21H30N4O5/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26;1-20(2,3)29-18(27)15-8-7-13(12-24(15)19(28)30-21(4,5)6)14-11-17(26)25-16(23-14)9-10-22-25/h9-11,13,15H,7-8,12H2,1-6H3;9-11,13,15,22H,7-8,12H2,1-6H3/t2*13-,15-/m00/s1.
What are the key properties of ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate has a molecular weight of 855.43 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 158616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).