4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile

C14H15N3 — CID 130266947

IUPAC4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile
SMILESCCc1nn(Cc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C14H15N3/c1-3-14-11(2)9-17(16-14)10-13-6-4-12(8-15)5-7-13/h4-7,9H,3,10H2,1-2H3
InChIKeyIKSGKPMKJMNKQX-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.67
Rot. Bonds3

About 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile

4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 130266947) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile
PubChem CID130266947
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile
SMILESCCc1nn(Cc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C14H15N3/c1-3-14-11(2)9-17(16-14)10-13-6-4-12(8-15)5-7-13/h4-7,9H,3,10H2,1-2H3
InChIKeyIKSGKPMKJMNKQX-UHFFFAOYSA-N
XLogP2.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(3-ethyl-4-methylpyrazol-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 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile (CID 130266947) is 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile is CCc1nn(Cc2ccc(C#N)cc2)cc1C.
What is the InChIKey of 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is IKSGKPMKJMNKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-3-14-11(2)9-17(16-14)10-13-6-4-12(8-15)5-7-13/h4-7,9H,3,10H2,1-2H3.
What are the key properties of 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile?
4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 225.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 130266947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).