4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile

C21H19N3O3 — CID 137171904

IUPAC4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2c(-c3ccccc3O)n[nH]c2C2CCCCO2)cc1
InChIInChI=1S/C21H19N3O3/c22-13-14-8-10-15(11-9-14)27-21-19(16-5-1-2-6-17(16)25)23-24-20(21)18-7-3-4-12-26-18/h1-2,5-6,8-11,18,25H,3-4,7,12H2,(H,23,24)
InChIKeyFOHAIIZDSXSKST-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.69
Rot. Bonds4

About 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile

4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile (PubChem CID 137171904) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile
PubChem CID137171904
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2c(-c3ccccc3O)n[nH]c2C2CCCCO2)cc1
InChIInChI=1S/C21H19N3O3/c22-13-14-8-10-15(11-9-14)27-21-19(16-5-1-2-6-17(16)25)23-24-20(21)18-7-3-4-12-26-18/h1-2,5-6,8-11,18,25H,3-4,7,12H2,(H,23,24)
InChIKeyFOHAIIZDSXSKST-UHFFFAOYSA-N
XLogP4.69
TPSA91.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]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-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile?
The IUPAC name of 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile (CID 137171904) is 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile is N#Cc1ccc(Oc2c(-c3ccccc3O)n[nH]c2C2CCCCO2)cc1.
What is the InChIKey of 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile?
The InChIKey is FOHAIIZDSXSKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-13-14-8-10-15(11-9-14)27-21-19(16-5-1-2-6-17(16)25)23-24-20(21)18-7-3-4-12-26-18/h1-2,5-6,8-11,18,25H,3-4,7,12H2,(H,23,24).
What are the key properties of 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile?
4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile has a molecular weight of 361.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyphenyl)-5-(oxan-2-yl)-1H-pyrazol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 137171904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).