tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate

C16H21ClN4O2 — CID 90767255

IUPACtert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CN1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)11-5-4-10(9-18-11)12-8-13(17)21-14(20-12)6-7-19-21/h6-8,10-11,18H,4-5,9H2,1-3H3
InChIKeyRPQWXNOZAOCOFG-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate

tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate (PubChem CID 90767255) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
PubChem CID90767255
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CN1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)11-5-4-10(9-18-11)12-8-13(17)21-14(20-12)6-7-19-21/h6-8,10-11,18H,4-5,9H2,1-3H3
InChIKeyRPQWXNOZAOCOFG-UHFFFAOYSA-N
XLogP2.56
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate (CID 90767255) is tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CN1.
What is the InChIKey of tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
The InChIKey is RPQWXNOZAOCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)11-5-4-10(9-18-11)12-8-13(17)21-14(20-12)6-7-19-21/h6-8,10-11,18H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate is sourced from PubChem (CID 90767255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).