6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C13H7BrN4O — CID 90419617

IUPAC6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)c(Br)c(-c3ccccc3)nc12
InChIInChI=1S/C13H7BrN4O/c14-10-11(8-4-2-1-3-5-8)17-12-9(6-15)7-16-18(12)13(10)19/h1-5,7,16H
InChIKeyRYIRNGBGRQUWEF-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.32
Rot. Bonds1

About 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90419617) has the molecular formula C13H7BrN4O and a molecular weight of 315.13 g/mol. Its IUPAC name is 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90419617
Molecular FormulaC13H7BrN4O
Molecular Weight315.13 g/mol
Exact Mass313.98
IUPAC Name6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)c(Br)c(-c3ccccc3)nc12
InChIInChI=1S/C13H7BrN4O/c14-10-11(8-4-2-1-3-5-8)17-12-9(6-15)7-16-18(12)13(10)19/h1-5,7,16H
InChIKeyRYIRNGBGRQUWEF-UHFFFAOYSA-N
XLogP2.32
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90419617) is 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c[nH]n2c(=O)c(Br)c(-c3ccccc3)nc12.
What is the InChIKey of 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is RYIRNGBGRQUWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4O/c14-10-11(8-4-2-1-3-5-8)17-12-9(6-15)7-16-18(12)13(10)19/h1-5,7,16H.
What are the key properties of 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 315.13 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90419617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).