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

C16H9F2N3 — CID 135133126

IUPAC3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H9F2N3/c17-12-6-4-10(5-7-12)14-8-15(21-20-14)16-11(9-19)2-1-3-13(16)18/h1-8H,(H,20,21)
InChIKeyPNIRRJDRXUAULX-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.89
Rot. Bonds2

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

3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile (PubChem CID 135133126) has the molecular formula C16H9F2N3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile
PubChem CID135133126
Molecular FormulaC16H9F2N3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H9F2N3/c17-12-6-4-10(5-7-12)14-8-15(21-20-14)16-11(9-19)2-1-3-13(16)18/h1-8H,(H,20,21)
InChIKeyPNIRRJDRXUAULX-UHFFFAOYSA-N
XLogP3.89
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile (CID 135133126) is 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is PNIRRJDRXUAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3/c17-12-6-4-10(5-7-12)14-8-15(21-20-14)16-11(9-19)2-1-3-13(16)18/h1-8H,(H,20,21).
What are the key properties of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile?
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 281.27 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 135133126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).