4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile

C13H13N3O — CID 113256433

IUPAC4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile
SMILESCc1ccc(C#N)cc1OCCn1cccn1
InChIInChI=1S/C13H13N3O/c1-11-3-4-12(10-14)9-13(11)17-8-7-16-6-2-5-15-16/h2-6,9H,7-8H2,1H3
InChIKeyUZTYSDJHWBQWFE-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.14
Rot. Bonds4

About 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile

4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile (PubChem CID 113256433) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile
PubChem CID113256433
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile
SMILESCc1ccc(C#N)cc1OCCn1cccn1
InChIInChI=1S/C13H13N3O/c1-11-3-4-12(10-14)9-13(11)17-8-7-16-6-2-5-15-16/h2-6,9H,7-8H2,1H3
InChIKeyUZTYSDJHWBQWFE-UHFFFAOYSA-N
XLogP2.14
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467833
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 107663250
4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 107663227
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
2-methyl-6-(3-pyrazol-1-ylpropylamino)pyridine-4-carbonitrile
CID 114766602
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-4-methylbenzonitrile
CID 103760082
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
CID 104712294
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile?
The IUPAC name of 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile (CID 113256433) is 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile is Cc1ccc(C#N)cc1OCCn1cccn1.
What is the InChIKey of 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile?
The InChIKey is UZTYSDJHWBQWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-11-3-4-12(10-14)9-13(11)17-8-7-16-6-2-5-15-16/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile?
4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile is sourced from PubChem (CID 113256433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).