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

C22H16FN3 — CID 102391374

IUPAC4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(c3ccccc3F)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H16FN3/c23-19-8-4-5-9-21(19)26-22(18-6-2-1-3-7-18)14-20(25-26)17-12-10-16(15-24)11-13-17/h1-13,22H,14H2/t22-/m0/s1
InChIKeyAESSAJIBAUDVHC-QFIPXVFZSA-N
MW341.39 g/mol
LogP5.05
Rot. Bonds3

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

4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 102391374) has the molecular formula C22H16FN3 and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID102391374
Molecular FormulaC22H16FN3
Molecular Weight341.39 g/mol
Exact Mass341.13
IUPAC Name4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(c3ccccc3F)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H16FN3/c23-19-8-4-5-9-21(19)26-22(18-6-2-1-3-7-18)14-20(25-26)17-12-10-16(15-24)11-13-17/h1-13,22H,14H2/t22-/m0/s1
InChIKeyAESSAJIBAUDVHC-QFIPXVFZSA-N
XLogP5.05
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile (CID 102391374) is 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile is N#Cc1ccc(C2=NN(c3ccccc3F)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is AESSAJIBAUDVHC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16FN3/c23-19-8-4-5-9-21(19)26-22(18-6-2-1-3-7-18)14-20(25-26)17-12-10-16(15-24)11-13-17/h1-13,22H,14H2/t22-/m0/s1.
What are the key properties of 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 341.39 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 102391374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).