tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C33H43Br2ClN8O5 — CID 161488537

IUPACtert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1.COc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(Br)cnn12
InChIInChI=1S/C17H23BrN4O3.C16H20BrClN4O2/c1-17(2,3)25-16(23)21-7-5-6-11(10-21)13-8-14(24-4)22-15(20-13)12(18)9-19-22;1-16(2,3)24-15(23)21-6-4-5-10(9-21)12-7-13(18)22-14(20-12)11(17)8-19-22/h8-9,11H,5-7,10H2,1-4H3;7-8,10H,4-6,9H2,1-3H3
InChIKeyWFHIPOZXIXTJKB-UHFFFAOYSA-N
MW827.02 g/mol
LogP7.87
Rot. Bonds3

About tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 161488537) has the molecular formula C33H43Br2ClN8O5 and a molecular weight of 827.02 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID161488537
Molecular FormulaC33H43Br2ClN8O5
Molecular Weight827.02 g/mol
Exact Mass824.14
IUPAC Nametert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1.COc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(Br)cnn12
InChIInChI=1S/C17H23BrN4O3.C16H20BrClN4O2/c1-17(2,3)25-16(23)21-7-5-6-11(10-21)13-8-14(24-4)22-15(20-13)12(18)9-19-22;1-16(2,3)24-15(23)21-6-4-5-10(9-21)12-7-13(18)22-14(20-12)11(17)8-19-22/h8-9,11H,5-7,10H2,1-4H3;7-8,10H,4-6,9H2,1-3H3
InChIKeyWFHIPOZXIXTJKB-UHFFFAOYSA-N
XLogP7.87
TPSA128.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.02
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(7-methoxy-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158161650
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 160997114
tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58604289
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl 3-[3-methyl-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane
CID 143439987
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58972323
tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
CID 137137137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 161488537) is tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1.COc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(Br)cnn12.
What is the InChIKey of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is WFHIPOZXIXTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O3.C16H20BrClN4O2/c1-17(2,3)25-16(23)21-7-5-6-11(10-21)13-8-14(24-4)22-15(20-13)12(18)9-19-22;1-16(2,3)24-15(23)21-6-4-5-10(9-21)12-7-13(18)22-14(20-12)11(17)8-19-22/h8-9,11H,5-7,10H2,1-4H3;7-8,10H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 827.02 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 161488537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).