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

C16H18FN3O2 — CID 45486860

IUPAC4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H18FN3O2/c1-3-14-16(15(4-2)20(19-14)7-8-21)22-12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyKAOUVJWDOVULHF-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.80
Rot. Bonds6

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

4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile (PubChem CID 45486860) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile
PubChem CID45486860
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H18FN3O2/c1-3-14-16(15(4-2)20(19-14)7-8-21)22-12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyKAOUVJWDOVULHF-UHFFFAOYSA-N
XLogP2.80
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile 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-fluorobenzonitrile?
The IUPAC name of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile (CID 45486860) is 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile is CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile?
The InChIKey is KAOUVJWDOVULHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-3-14-16(15(4-2)20(19-14)7-8-21)22-12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile?
4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-fluorobenzonitrile has a molecular weight of 303.34 g/mol, XLogP of 2.80, 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-fluorobenzonitrile is sourced from PubChem (CID 45486860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).