benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C19H18BrClN4O2 — CID 21067259

IUPACbenzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1cc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C19H18BrClN4O2/c20-14-11-22-25-17(21)10-15(23-18(14)25)16-8-4-5-9-24(16)19(26)27-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,16H,4-5,8-9,12H2
InChIKeyDVHRNGWSNAGZMV-UHFFFAOYSA-N
MW449.74 g/mol
LogP5.01
Rot. Bonds3

About benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 21067259) has the molecular formula C19H18BrClN4O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID21067259
Molecular FormulaC19H18BrClN4O2
Molecular Weight449.74 g/mol
Exact Mass448.03
IUPAC Namebenzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1cc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C19H18BrClN4O2/c20-14-11-22-25-17(21)10-15(23-18(14)25)16-8-4-5-9-24(16)19(26)27-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,16H,4-5,8-9,12H2
InChIKeyDVHRNGWSNAGZMV-UHFFFAOYSA-N
XLogP5.01
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 21067259) is benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1c1cc(Cl)n2ncc(Br)c2n1.
What is the InChIKey of benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is DVHRNGWSNAGZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2/c20-14-11-22-25-17(21)10-15(23-18(14)25)16-8-4-5-9-24(16)19(26)27-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,16H,4-5,8-9,12H2.
What are the key properties of benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 449.74 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 21067259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).