4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile

C22H20N4O2 — CID 139208401

IUPAC4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccccn3)c2)cc1
InChIInChI=1S/C22H20N4O2/c23-13-16-7-9-19(10-8-16)28-21-14-25-26-22(21)17-4-3-6-20(12-17)27-15-18-5-1-2-11-24-18/h1-12,21-22,25-26H,14-15H2
InChIKeyTTXRFJFDAUJMTH-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.13
Rot. Bonds6

About 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile

4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile (PubChem CID 139208401) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile
PubChem CID139208401
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccccn3)c2)cc1
InChIInChI=1S/C22H20N4O2/c23-13-16-7-9-19(10-8-16)28-21-14-25-26-22(21)17-4-3-6-20(12-17)27-15-18-5-1-2-11-24-18/h1-12,21-22,25-26H,14-15H2
InChIKeyTTXRFJFDAUJMTH-UHFFFAOYSA-N
XLogP3.13
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile (CID 139208401) is 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CNNC2c2cccc(OCc3ccccn3)c2)cc1.
What is the InChIKey of 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The InChIKey is TTXRFJFDAUJMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-13-16-7-9-19(10-8-16)28-21-14-25-26-22(21)17-4-3-6-20(12-17)27-15-18-5-1-2-11-24-18/h1-12,21-22,25-26H,14-15H2.
What are the key properties of 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile?
4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(pyridin-2-ylmethoxy)phenyl]pyrazolidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139208401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).