4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile

C24H23FN4 — CID 138489548

IUPAC4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile
SMILESC=C(C)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(N3CCCCC3)cc2F)n1
InChIInChI=1S/C24H23FN4/c1-17(2)22-15-24(19-8-6-18(16-26)7-9-19)29(27-22)23-11-10-20(14-21(23)25)28-12-4-3-5-13-28/h6-11,14-15H,1,3-5,12-13H2,2H3
InChIKeyBXXZQOWKKFBFTG-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.57
Rot. Bonds4

About 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile

4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile (PubChem CID 138489548) has the molecular formula C24H23FN4 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile
PubChem CID138489548
Molecular FormulaC24H23FN4
Molecular Weight386.47 g/mol
Exact Mass386.19
IUPAC Name4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile
SMILESC=C(C)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(N3CCCCC3)cc2F)n1
InChIInChI=1S/C24H23FN4/c1-17(2)22-15-24(19-8-6-18(16-26)7-9-19)29(27-22)23-11-10-20(14-21(23)25)28-12-4-3-5-13-28/h6-11,14-15H,1,3-5,12-13H2,2H3
InChIKeyBXXZQOWKKFBFTG-UHFFFAOYSA-N
XLogP5.57
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile (CID 138489548) is 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile is C=C(C)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(N3CCCCC3)cc2F)n1.
What is the InChIKey of 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile?
The InChIKey is BXXZQOWKKFBFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4/c1-17(2)22-15-24(19-8-6-18(16-26)7-9-19)29(27-22)23-11-10-20(14-21(23)25)28-12-4-3-5-13-28/h6-11,14-15H,1,3-5,12-13H2,2H3.
What are the key properties of 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile?
4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile has a molecular weight of 386.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-4-piperidin-1-ylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]benzonitrile is sourced from PubChem (CID 138489548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).