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

C19H18BrClN4O2 — CID 21035754

IUPACbenzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1
InChIInChI=1S/C19H18BrClN4O2/c20-15-10-22-25-17(21)9-16(23-18(15)25)14-7-4-8-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2
InChIKeyJSFJARKYSNXZFH-UHFFFAOYSA-N
MW449.74 g/mol
LogP4.66
Rot. Bonds3

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

benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 21035754) has the molecular formula C19H18BrClN4O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID21035754
Molecular FormulaC19H18BrClN4O2
Molecular Weight449.74 g/mol
Exact Mass448.03
IUPAC Namebenzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1
InChIInChI=1S/C19H18BrClN4O2/c20-15-10-22-25-17(21)9-16(23-18(15)25)14-7-4-8-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2
InChIKeyJSFJARKYSNXZFH-UHFFFAOYSA-N
XLogP4.66
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 21035754) is benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(c2cc(Cl)n3ncc(Br)c3n2)C1.
What is the InChIKey of benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is JSFJARKYSNXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2/c20-15-10-22-25-17(21)9-16(23-18(15)25)14-7-4-8-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2.
What are the key properties of benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 449.74 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 21035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).