4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile

C22H15F2N3 — CID 151663551

IUPAC4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(c3ccccc3F)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H15F2N3/c23-18-11-9-17(10-12-18)22-13-20(16-7-5-15(14-25)6-8-16)26-27(22)21-4-2-1-3-19(21)24/h1-12,22H,13H2
InChIKeyQXAWWYARAQMHFG-UHFFFAOYSA-N
MW359.38 g/mol
LogP5.19
Rot. Bonds3

About 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile

4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 151663551) has the molecular formula C22H15F2N3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID151663551
Molecular FormulaC22H15F2N3
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(c3ccccc3F)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H15F2N3/c23-18-11-9-17(10-12-18)22-13-20(16-7-5-15(14-25)6-8-16)26-27(22)21-4-2-1-3-19(21)24/h1-12,22H,13H2
InChIKeyQXAWWYARAQMHFG-UHFFFAOYSA-N
XLogP5.19
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile (CID 151663551) is 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile is N#Cc1ccc(C2=NN(c3ccccc3F)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is QXAWWYARAQMHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3/c23-18-11-9-17(10-12-18)22-13-20(16-7-5-15(14-25)6-8-16)26-27(22)21-4-2-1-3-19(21)24/h1-12,22H,13H2.
What are the key properties of 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 359.38 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 151663551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).