2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine

C25H28N4O — CID 126961685

IUPAC2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
SMILESCc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2cccn2C)NN1
InChIInChI=1S/C25H28N4O/c1-19-16-25(30-18-23-6-3-4-14-26-23)13-9-20(19)8-10-21-17-22(28-27-21)11-12-24-7-5-15-29(24)2/h3-16,21-22,27-28H,17-18H2,1-2H3/b10-8+,12-11+
InChIKeyBZEBATARSNFXAZ-REVVXPLQSA-N
MW400.53 g/mol
LogP4.27
Rot. Bonds7

About 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine

2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine (PubChem CID 126961685) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
PubChem CID126961685
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
SMILESCc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2cccn2C)NN1
InChIInChI=1S/C25H28N4O/c1-19-16-25(30-18-23-6-3-4-14-26-23)13-9-20(19)8-10-21-17-22(28-27-21)11-12-24-7-5-15-29(24)2/h3-16,21-22,27-28H,17-18H2,1-2H3/b10-8+,12-11+
InChIKeyBZEBATARSNFXAZ-REVVXPLQSA-N
XLogP4.27
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine (CID 126961685) is 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine is Cc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2cccn2C)NN1.
What is the InChIKey of 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The InChIKey is BZEBATARSNFXAZ-REVVXPLQSA-N. The full InChI is InChI=1S/C25H28N4O/c1-19-16-25(30-18-23-6-3-4-14-26-23)13-9-20(19)8-10-21-17-22(28-27-21)11-12-24-7-5-15-29(24)2/h3-16,21-22,27-28H,17-18H2,1-2H3/b10-8+,12-11+.
What are the key properties of 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine has a molecular weight of 400.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 126961685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).