3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile

C26H16N6 — CID 118532822

IUPAC3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2cccc(-c3n[nH]c(-c4ccccc4)c3C#N)c2)n[nH]c1-c1ccccc1
InChIInChI=1S/C26H16N6/c27-15-21-23(17-8-3-1-4-9-17)29-31-25(21)19-12-7-13-20(14-19)26-22(16-28)24(30-32-26)18-10-5-2-6-11-18/h1-14H,(H,29,31)(H,30,32)
InChIKeyIFOXFYYAXAJPSL-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.54
Rot. Bonds4

About 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile

3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile (PubChem CID 118532822) has the molecular formula C26H16N6 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile
PubChem CID118532822
Molecular FormulaC26H16N6
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2cccc(-c3n[nH]c(-c4ccccc4)c3C#N)c2)n[nH]c1-c1ccccc1
InChIInChI=1S/C26H16N6/c27-15-21-23(17-8-3-1-4-9-17)29-31-25(21)19-12-7-13-20(14-19)26-22(16-28)24(30-32-26)18-10-5-2-6-11-18/h1-14H,(H,29,31)(H,30,32)
InChIKeyIFOXFYYAXAJPSL-UHFFFAOYSA-N
XLogP5.54
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile (CID 118532822) is 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile is N#Cc1c(-c2cccc(-c3n[nH]c(-c4ccccc4)c3C#N)c2)n[nH]c1-c1ccccc1.
What is the InChIKey of 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile?
The InChIKey is IFOXFYYAXAJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6/c27-15-21-23(17-8-3-1-4-9-17)29-31-25(21)19-12-7-13-20(14-19)26-22(16-28)24(30-32-26)18-10-5-2-6-11-18/h1-14H,(H,29,31)(H,30,32).
What are the key properties of 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile?
3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 118532822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).