2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile

C28H19N5OS — CID 3756520

IUPAC2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccccc1)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1
InChIInChI=1S/C28H19N5OS/c29-16-22(17-30)24(20-12-6-2-7-13-20)25-26(21-14-8-3-9-15-21)32-33(27(25)34)28-31-23(18-35-28)19-10-4-1-5-11-19/h1-15,18,22,24-25H
InChIKeyGKTZEURUUFGISS-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.62
Rot. Bonds6

About 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile

2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile (PubChem CID 3756520) has the molecular formula C28H19N5OS and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
PubChem CID3756520
Molecular FormulaC28H19N5OS
Molecular Weight473.56 g/mol
Exact Mass473.13
IUPAC Name2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccccc1)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1
InChIInChI=1S/C28H19N5OS/c29-16-22(17-30)24(20-12-6-2-7-13-20)25-26(21-14-8-3-9-15-21)32-33(27(25)34)28-31-23(18-35-28)19-10-4-1-5-11-19/h1-15,18,22,24-25H
InChIKeyGKTZEURUUFGISS-UHFFFAOYSA-N
XLogP5.62
TPSA93.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile (CID 3756520) is 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile is N#CC(C#N)C(c1ccccc1)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1.
What is the InChIKey of 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile?
The InChIKey is GKTZEURUUFGISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5OS/c29-16-22(17-30)24(20-12-6-2-7-13-20)25-26(21-14-8-3-9-15-21)32-33(27(25)34)28-31-23(18-35-28)19-10-4-1-5-11-19/h1-15,18,22,24-25H.
What are the key properties of 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile?
2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile has a molecular weight of 473.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile is sourced from PubChem (CID 3756520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).