tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C16H20ClFN4O2 — CID 89173831

IUPACtert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3nc(F)cc3n2)C1
InChIInChI=1S/C16H20ClFN4O2/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)11-7-12(17)22-14(19-11)8-13(18)20-22/h7-8,10H,4-6,9H2,1-3H3
InChIKeyYVJNLYPHZJZXKA-UHFFFAOYSA-N
MW354.81 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 89173831) has the molecular formula C16H20ClFN4O2 and a molecular weight of 354.81 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID89173831
Molecular FormulaC16H20ClFN4O2
Molecular Weight354.81 g/mol
Exact Mass354.13
IUPAC Nametert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3nc(F)cc3n2)C1
InChIInChI=1S/C16H20ClFN4O2/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)11-7-12(17)22-14(19-11)8-13(18)20-22/h7-8,10H,4-6,9H2,1-3H3
InChIKeyYVJNLYPHZJZXKA-UHFFFAOYSA-N
XLogP3.64
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 89173831) is tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3nc(F)cc3n2)C1.
What is the InChIKey of tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is YVJNLYPHZJZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)11-7-12(17)22-14(19-11)8-13(18)20-22/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 354.81 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-2-fluoropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89173831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).