3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile

C20H18FN3 — CID 69426394

IUPAC3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile
SMILESCCn1nc(-c2cccc(C#N)c2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3/c1-2-24-19(11-8-15-6-9-18(21)10-7-15)13-20(23-24)17-5-3-4-16(12-17)14-22/h3-7,9-10,12-13H,2,8,11H2,1H3
InChIKeyMSPMAEPZRMZGTH-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.37
Rot. Bonds5

About 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile

3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile (PubChem CID 69426394) has the molecular formula C20H18FN3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile
PubChem CID69426394
Molecular FormulaC20H18FN3
Molecular Weight319.38 g/mol
Exact Mass319.15
IUPAC Name3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile
SMILESCCn1nc(-c2cccc(C#N)c2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3/c1-2-24-19(11-8-15-6-9-18(21)10-7-15)13-20(23-24)17-5-3-4-16(12-17)14-22/h3-7,9-10,12-13H,2,8,11H2,1H3
InChIKeyMSPMAEPZRMZGTH-UHFFFAOYSA-N
XLogP4.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile (CID 69426394) is 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile is CCn1nc(-c2cccc(C#N)c2)cc1CCc1ccc(F)cc1.
What is the InChIKey of 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile?
The InChIKey is MSPMAEPZRMZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3/c1-2-24-19(11-8-15-6-9-18(21)10-7-15)13-20(23-24)17-5-3-4-16(12-17)14-22/h3-7,9-10,12-13H,2,8,11H2,1H3.
What are the key properties of 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile?
3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile has a molecular weight of 319.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 69426394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).