4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile

C16H17F2N3O2 — CID 45486864

IUPAC4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1F
InChIInChI=1S/C16H17F2N3O2/c1-3-11-16(12(4-2)21(20-11)7-8-22)23-13-6-5-10(9-19)14(17)15(13)18/h5-6,22H,3-4,7-8H2,1-2H3
InChIKeyUHBVDAYGTJVEIF-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.94
Rot. Bonds6

About 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile

4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile (PubChem CID 45486864) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile
PubChem CID45486864
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1F
InChIInChI=1S/C16H17F2N3O2/c1-3-11-16(12(4-2)21(20-11)7-8-22)23-13-6-5-10(9-19)14(17)15(13)18/h5-6,22H,3-4,7-8H2,1-2H3
InChIKeyUHBVDAYGTJVEIF-UHFFFAOYSA-N
XLogP2.94
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile 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-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile?
The IUPAC name of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile (CID 45486864) is 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile is CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile?
The InChIKey is UHBVDAYGTJVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-3-11-16(12(4-2)21(20-11)7-8-22)23-13-6-5-10(9-19)14(17)15(13)18/h5-6,22H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile?
4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile has a molecular weight of 321.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2,3-difluorobenzonitrile is sourced from PubChem (CID 45486864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).