3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile

C13H8N4 — CID 122400853

IUPAC3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile
SMILESN#Cc1cccc(-c2cnn3cccnc23)c1
InChIInChI=1S/C13H8N4/c14-8-10-3-1-4-11(7-10)12-9-16-17-6-2-5-15-13(12)17/h1-7,9H
InChIKeyQNAJBQGVVWGBHR-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.27
Rot. Bonds1

About 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile

3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile (PubChem CID 122400853) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile.

Molecular Properties

Compound Name3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile
PubChem CID122400853
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile
SMILESN#Cc1cccc(-c2cnn3cccnc23)c1
InChIInChI=1S/C13H8N4/c14-8-10-3-1-4-11(7-10)12-9-16-17-6-2-5-15-13(12)17/h1-7,9H
InChIKeyQNAJBQGVVWGBHR-UHFFFAOYSA-N
XLogP2.27
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile?
The IUPAC name of 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile (CID 122400853) is 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile.
What is the SMILES notation for 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile?
The canonical SMILES for 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile is N#Cc1cccc(-c2cnn3cccnc23)c1.
What is the InChIKey of 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile?
The InChIKey is QNAJBQGVVWGBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c14-8-10-3-1-4-11(7-10)12-9-16-17-6-2-5-15-13(12)17/h1-7,9H.
What are the key properties of 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile?
3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile has a molecular weight of 220.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazolo[1,5-a]pyrimidin-3-ylbenzonitrile is sourced from PubChem (CID 122400853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).