3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile

C18H14FN3O — CID 67111062

IUPAC3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile
SMILESCCn1nc(Oc2ccc(F)cc2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C18H14FN3O/c1-2-22-17(14-5-3-4-13(10-14)12-20)11-18(21-22)23-16-8-6-15(19)7-9-16/h3-11H,2H2,1H3
InChIKeyBWPIRKJWVBZGBH-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.37
Rot. Bonds4

About 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile

3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile (PubChem CID 67111062) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile
PubChem CID67111062
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile
SMILESCCn1nc(Oc2ccc(F)cc2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C18H14FN3O/c1-2-22-17(14-5-3-4-13(10-14)12-20)11-18(21-22)23-16-8-6-15(19)7-9-16/h3-11H,2H2,1H3
InChIKeyBWPIRKJWVBZGBH-UHFFFAOYSA-N
XLogP4.37
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile (CID 67111062) is 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile is CCn1nc(Oc2ccc(F)cc2)cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile?
The InChIKey is BWPIRKJWVBZGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-2-22-17(14-5-3-4-13(10-14)12-20)11-18(21-22)23-16-8-6-15(19)7-9-16/h3-11H,2H2,1H3.
What are the key properties of 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile?
3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile has a molecular weight of 307.33 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 67111062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).