4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C20H16FN3 — CID 68991867

IUPAC4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(C)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H16FN3/c1-14-20(12-7-16-3-8-18(21)9-4-16)15(2)24(23-14)19-10-5-17(13-22)6-11-19/h3-12H,1-2H3/b12-7+
InChIKeyZLNYMXRZDCJSNJ-KPKJPENVSA-N
MW317.37 g/mol
LogP4.67
Rot. Bonds3

About 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 68991867) has the molecular formula C20H16FN3 and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID68991867
Molecular FormulaC20H16FN3
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(C)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H16FN3/c1-14-20(12-7-16-3-8-18(21)9-4-16)15(2)24(23-14)19-10-5-17(13-22)6-11-19/h3-12H,1-2H3/b12-7+
InChIKeyZLNYMXRZDCJSNJ-KPKJPENVSA-N
XLogP4.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 68991867) is 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)cc2)c(C)c1/C=C/c1ccc(F)cc1.
What is the InChIKey of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is ZLNYMXRZDCJSNJ-KPKJPENVSA-N. The full InChI is InChI=1S/C20H16FN3/c1-14-20(12-7-16-3-8-18(21)9-4-16)15(2)24(23-14)19-10-5-17(13-22)6-11-19/h3-12H,1-2H3/b12-7+.
What are the key properties of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 317.37 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 68991867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).