4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile

C13H14N4O — CID 64829940

IUPAC4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cnn(CCO)c2)cc1
InChIInChI=1S/C13H14N4O/c14-7-11-1-3-13(4-2-11)15-8-12-9-16-17(10-12)5-6-18/h1-4,9-10,15,18H,5-6,8H2
InChIKeyQVQGQNWXZAWHJG-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.36
Rot. Bonds5

About 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile

4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile (PubChem CID 64829940) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile
PubChem CID64829940
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cnn(CCO)c2)cc1
InChIInChI=1S/C13H14N4O/c14-7-11-1-3-13(4-2-11)15-8-12-9-16-17(10-12)5-6-18/h1-4,9-10,15,18H,5-6,8H2
InChIKeyQVQGQNWXZAWHJG-UHFFFAOYSA-N
XLogP1.36
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile 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 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile (CID 64829940) is 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile is N#Cc1ccc(NCc2cnn(CCO)c2)cc1.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile?
The InChIKey is QVQGQNWXZAWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-7-11-1-3-13(4-2-11)15-8-12-9-16-17(10-12)5-6-18/h1-4,9-10,15,18H,5-6,8H2.
What are the key properties of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile?
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 64829940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).