[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile

C13H8BBrClN5 — CID 142870775

IUPAC[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile
SMILESN#CB(Cc1cccnc1)c1cc(Cl)nc2c(Br)cnn12
InChIInChI=1S/C13H8BBrClN5/c15-10-7-19-21-11(4-12(16)20-13(10)21)14(8-17)5-9-2-1-3-18-6-9/h1-4,6-7H,5H2
InChIKeyKBWJAYLKKGREEY-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.09
Rot. Bonds3

About [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile

[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile (PubChem CID 142870775) has the molecular formula C13H8BBrClN5 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile.

Molecular Properties

Compound Name[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile
PubChem CID142870775
Molecular FormulaC13H8BBrClN5
Molecular Weight360.41 g/mol
Exact Mass358.97
IUPAC Name[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile
SMILESN#CB(Cc1cccnc1)c1cc(Cl)nc2c(Br)cnn12
InChIInChI=1S/C13H8BBrClN5/c15-10-7-19-21-11(4-12(16)20-13(10)21)14(8-17)5-9-2-1-3-18-6-9/h1-4,6-7H,5H2
InChIKeyKBWJAYLKKGREEY-UHFFFAOYSA-N
XLogP2.09
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile?
The IUPAC name of [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile (CID 142870775) is [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile.
What is the SMILES notation for [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile?
The canonical SMILES for [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile is N#CB(Cc1cccnc1)c1cc(Cl)nc2c(Br)cnn12.
What is the InChIKey of [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile?
The InChIKey is KBWJAYLKKGREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BBrClN5/c15-10-7-19-21-11(4-12(16)20-13(10)21)14(8-17)5-9-2-1-3-18-6-9/h1-4,6-7H,5H2.
What are the key properties of [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile?
[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile has a molecular weight of 360.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile is sourced from PubChem (CID 142870775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).