2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile

C13H13N3 — CID 130219428

IUPAC2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
SMILESCCc1cnn(Cc2ccccc2C#N)c1
InChIInChI=1S/C13H13N3/c1-2-11-8-15-16(9-11)10-13-6-4-3-5-12(13)7-14/h3-6,8-9H,2,10H2,1H3
InChIKeyNNSIFWZDEGXKFB-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.37
Rot. Bonds3

About 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile

2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 130219428) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
PubChem CID130219428
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
SMILESCCc1cnn(Cc2ccccc2C#N)c1
InChIInChI=1S/C13H13N3/c1-2-11-8-15-16(9-11)10-13-6-4-3-5-12(13)7-14/h3-6,8-9H,2,10H2,1H3
InChIKeyNNSIFWZDEGXKFB-UHFFFAOYSA-N
XLogP2.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-ethylpyrazol-1-yl)methyl]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 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile (CID 130219428) is 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile is CCc1cnn(Cc2ccccc2C#N)c1.
What is the InChIKey of 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is NNSIFWZDEGXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-11-8-15-16(9-11)10-13-6-4-3-5-12(13)7-14/h3-6,8-9H,2,10H2,1H3.
What are the key properties of 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 130219428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).