5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile

C28H25N7O — CID 52943666

IUPAC5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc(-c4[nH]ncc4C#N)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C28H25N7O/c1-35(2)15-16-36-24-9-7-22(8-10-24)28-32-26(27(33-28)21-11-13-30-14-12-21)20-5-3-19(4-6-20)25-23(17-29)18-31-34-25/h3-14,18H,15-16H2,1-2H3,(H,31,34)(H,32,33)
InChIKeySOMCZXLNCDZWNK-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.01
Rot. Bonds8

About 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile

5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 52943666) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile
PubChem CID52943666
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc(-c4[nH]ncc4C#N)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C28H25N7O/c1-35(2)15-16-36-24-9-7-22(8-10-24)28-32-26(27(33-28)21-11-13-30-14-12-21)20-5-3-19(4-6-20)25-23(17-29)18-31-34-25/h3-14,18H,15-16H2,1-2H3,(H,31,34)(H,32,33)
InChIKeySOMCZXLNCDZWNK-UHFFFAOYSA-N
XLogP5.01
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile (CID 52943666) is 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile is CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4[nH]ncc4C#N)cc3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is SOMCZXLNCDZWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O/c1-35(2)15-16-36-24-9-7-22(8-10-24)28-32-26(27(33-28)21-11-13-30-14-12-21)20-5-3-19(4-6-20)25-23(17-29)18-31-34-25/h3-14,18H,15-16H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile?
5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 475.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 52943666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).